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1.
Rüdiger W. Seidel William S. Sheldrick Tsonko M. Kolev Bojidarka B. Koleva 《Acta Crystallographica. Section C, Structural Chemistry》2009,65(8):o385-o387
The crystal structure of the title compound, C16H19N3, comprises neutral molecules of a dipolar Schiff base chromophore. A density functional theory (DFT) optimized structure at the B3LYP/6‐31G(d) level is compared with the molecular structure in the solid state. The compound crystallizes in the noncentrosymmetric space group Pna21 with a herring‐bone packing motif and is therefore a potential candidate for nonlinear optical effects in the bulk. 相似文献
2.
Teresa Borowiak Grzegorz Dutkiewicz Jarosaw Spychaa 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(6):o344-o345
In the title compound, C7H9N3O3, the primary packing motif, viz. an infinite tape, is formed via intermolecular hydrogen bonds of different strengths. In the formation of the tapes, only inversion centres are used; the other symmetry elements of P21/c connect the tapes into a three‐dimensional structure through only weak hydrogen bonds. 相似文献
3.
《Acta Crystallographica. Section C, Structural Chemistry》2018,74(4):437-441
We obtained two conformational polymorphs of 2,5‐dichloro‐3,6‐bis(dibenzylamino)‐p‐hydroquinone, C34H30Cl2N2O2. Both polymorphs have an inversion centre at the centre of the hydroquinone ring (Z′ = ), and there are no significant differences between their bond lengths and angles. The most significant structural difference in the molecular conformations was found in the rotation of the phenyl rings of the two crystallographically independent benzyl groups. The crystal structures of the polymorphs were distinguishable with respect to the arrangement of the hydroquinone rings and the packing motif of the phenyl rings that form part of the benzyl groups. The phenyl groups of one polymorph are arranged in a face‐to‐edge motif between adjacent molecules, with intermolecular C—H…π interactions, whereas the phenyl rings in the other polymorph form a lamellar stacking pattern with no significant intermolecular interactions. We suggest that this partial conformational difference in the molecular structures leads to the significant structural differences observed in their molecular arrangements. 相似文献
4.
Fang‐Jun Huo Cai‐Xia Yin Xiang‐Lin Jin Pin Yang 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(5):o332-o335
The two title chromene compounds, 3,3a‐dihydrocyclopenta[b]chromen‐1(2H)‐one, C16H12O2, (I), and 2‐(2‐hydroxybenzylidene)‐3,3a‐dihydrocyclopenta[b]chromen‐1(2H)‐one, C19H14O3, (II), have been determined in the monoclinic space group P21/n. Compound (I) is mainly stabilized by C—H⋯π interactions. Compound (II) is linked into infinite one‐dimensional chains with a C(3) motif via intermolecular O—H⋯O hydrogen bonds. The intermolecular C—H⋯π and π–π interactions also play key roles in stabilizing the crystal packing. Two intramolecular C—H⋯O hydrogen bonds with S(5) motifs were detected in (II). 相似文献
5.
Sachin B. Pandya Urmila H. Patel Kaushik P. Chaudhary Bhavesh N. Socha Nikita J. Patel Bhupesh S. Bhatt 《应用有机金属化学》2019,33(12)
Novel cobalt complex of 4‐amino‐N‐(6‐chloropyridazin‐3‐yl)benzene sulfonamide (sulfachloropyridazine) has been synthesized and characterized by elemental analysis, FT‐IR spectroscopy and magnetic susceptibility (VSM). Cobalt complex of Sulfachloropyridazine (Co‐SCP) crystallized in monoclinic space group P21/n with Z = 4. The structure is solved by direct method and refined to R = 0.099 for 4720 reflections with I ?4σ(I). The results of FT‐IR spectra suggest the binding of cobalt atom to the sulfonamide ligand which is in agreement with the crystal structure determination. In crystal structure, molecule is linked via, C‐H … π, C‐Cl … π and π … π intermolecular interactions. The computational studies like the optimization energy and root means square deviation compare with single crystal structure, frontier molecular orbital (Homo‐Lumo energy) and binding energy of the Co‐SCP has been carried out using DFT/B3LYP level of theory in gaseous phase. Hirshfeld surfaces and the 2D‐fingerprint analysis are performed to study the nature of interactions and their measurable contributions towards crystal packing. The interaction of the complex with DNA is investigated using viscosity measurement and absorption titration studies. The result shows the complex bind to DNA with intercalative mode with high DNA‐binding constant (Kb). Also, in vivo and in vitro cytotoxic studies are performed using S. pombe cells and brine shrimp lethality bioassay. DNA‐cleavage study shows better cleaving ability of the complex. 相似文献
6.
《Acta Crystallographica. Section C, Structural Chemistry》2018,74(10):1068-1078
An unpredicted fourfold screw N—H…O hydrogen bond C(4) motif in a primary dicarboxamide (trans‐cyclohexane‐1,4‐dicarboxamide, C8H14N2O2) was investigated by single‐crystal X‐ray diffraction and IR and Raman spectroscopies. Electron‐density topology and intermolecular energy analyses determined from ab initio calculations were employed to examine the influence of weak C—H…O hydrogen‐bond interactions on the peculiar arrangement of molecules in the tetragonal P43212 space group. In addition, the way in which the co‐operative effects of those weak bonds might modify their relative influence on molecular packing was estimated from cluster calculations. Based on the results, a structural model is proposed which helps to rationalize the unusual fourfold screw molecular arrangement. 相似文献
7.
Dr. Shinsuke Nishida Dr. Junya Kawai Miki Moriguchi Tomohiro Ohba Naoki Haneda Dr. Kozo Fukui Prof. Akira Fuyuhiro Prof. Daisuke Shiomi Prof. Kazunobu Sato Prof. Takeji Takui Prof. Kazuhiro Nakasuji Prof. Yasushi Morita 《Chemistry (Weinheim an der Bergstrasse, Germany)》2013,19(36):11904-11915
The tri‐tert‐butylphenalenyl (TBPLY) radical exists as a π dimer in the crystal form with perfect overlapping of the singly occupied molecular orbitals (SOMOs) causing strong antiferromagnetic exchange interactions. 2,5‐Di‐tert‐butyl‐6‐oxophenalenoxyl (6OPO) is a phenalenyl‐based air‐stable neutral π radical with extensive spin delocalization and is a counter analogue of phenalenyl in terms of the topological symmetry of the spin density distribution. X‐ray crystal structure analyses showed that 8‐tert‐butyl‐ and 8‐(p‐XC6H4)‐6OPOs (X=I, Br) also form π dimers in the crystalline state. The π‐dimeric structure of 8‐tert‐butyl‐6OPO is seemingly similar to that of TBPLY even though its SOMO–SOMO overlap is small compared with that of TBPLY. The 8‐(p‐XC6H4) derivatives form slipped stacking π dimers in which the SOMO–SOMO overlaps are greater than in 8‐tert‐butyl‐6OPO, but still smaller than in TBPLY. The solid‐state electronic spectra of the 6OPO derivatives show much weaker intradimer charge‐transfer bands, and SQUID measurements for 8‐(p‐BrC6H4)‐6OPO show a weak antiferromagnetic exchange interaction in the π dimer. These results demonstrate that the control of the spin distribution patterns of the phenalenyl skeleton switches the mode of exchange interaction within the phenalenyl‐based π dimer. The formation of the relevant multicenter–two‐electron bonds is discussed. 相似文献
8.
Gang Xue Qi Fang Wentao Yu 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(11):o653-o655
4,5‐Propylenedithio‐1,3‐dithiole‐2‐thione, C6H6S5, (I), crystallizes in the centrosymmetric space group P21/c. The molecular packing is characterized by pairs of S⋯S intermolecular contacts between neighbouring molecules, which may account for the rather high thermal stablity of the crystal. 4,5‐Propylenedithio‐1,3‐dithiol‐2‐one, C6H6OS4, (II), in which an O atom replaces the terminal S atom of (I), crystallizes in the non‐centrosymmetric polar space group Cc. The packing pattern of (II) indicates that the macropolarization direction is along [101]. Although the packing patterns are qualitatively significantly different, the molecular structures of (I) and (II) are similar, each exhibiting a chair conformation. 相似文献
9.
Naruyoshi Komiya Takeharu Kageyama Masaya Naito Takeshi Naota 《Acta Crystallographica. Section C, Structural Chemistry》2013,69(5):503-505
rac‐Bis{μ‐trans‐2,2′‐[pentane‐1,5‐diylbis(azanediyl)]ditroponato}dipalladium(II), [Pd2(C19H20N2O2)2], has been synthesized and fully characterized using single‐crystal X‐ray diffraction, 1H NMR, FT–IR and mass spectroscopy. The trans coordination, vaulted structure and anti conformation have been unequivocally established from the X‐ray diffraction studies. This is the first example of a bis(aminotroponato)palladium complex. In the crystalline state, the molecule has twofold symmetry and each molecular unit undergoes intermolecular offset π‐stacking of the tropone rings to afford heterochiral interpenetrating dimers that are aligned in a lamellar manner with a herringbone packing motif. 相似文献
10.
M. Teresa Duarte M. Ftima M. Piedade M. Paula Robalo C. Jacob M. Helena Garcia 《Acta Crystallographica. Section C, Structural Chemistry》2006,62(11):m531-m534
The title compound, [1,2‐bis(diphenylphosphino)ethane](η5‐cyclopentadienyl)(4‐nitrobenzonitrile)iron(II) iodide, [Fe(η5‐C5H5)(C7H4N2O2)(C26H4P2)]I, crystallizes in the non‐centrosymmetric space group Cc, which is a promising result for obtaining quadratic non‐linear optical properties. However, the packing shows that the iodide counter‐ion promotes the cancellation of almost all the dipoles, resulting in a supramolecular motif of cationic chains aligned in opposite directions making an angle of 35.2°. The use of PF6− as counter‐ion induces the crystallization of the complex in a centrosymmetric space group. These results show that the introduction of different counter‐ions, of different size and geometry, allows specific and directional intermolecular interactions that can determine the formation of a particular type of crystal packing. 相似文献
11.
Uwe Bhme Ines C. Foehn 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(11):o613-o616
TBPY‐5‐34‐(Butane‐1,4‐diyl)(2‐{[1‐(2‐oxidophenyl)ethylidene‐κO]amino‐κN}ethanolato‐κO)silicon, C14H19NO2Si, crystallizes in two modifications. The monoclinic form, (IIm), was obtained by crystallization over a period of 2 d at room temperature; the orthorhombic form, (IIo), crystallized overnight at 248 K. The main difference between the two molecular structures involves the angles in the equatorial plane of the trigonal bipyramid around silicon. Form (IIm) has an O—Si—O angle of ca 121° and O—Si—C angles of ca 121 and 116°. In form (IIo), the corresponding angles are ∼123, 124 and 111°. There are also significant differences in the packing: (IIm) shows π stacking, whereas (IIo) does not. 相似文献
12.
2,3‐Dimethylpentacene (DMP) and 2,3‐dimethyltetracene (DMT) were synthesized, characterized and employed as the channel material in the fabrication of thin‐film transistors. The two methyl groups increase the chemical stability of the compounds versus the pristine acene analogues. The crystals maintain herringbone‐like molecular packing, whereas the weak dipole associated with the unsymmetrical molecule induces an anti‐parallel alignment among the neighbors. This structural motif favors layered film growth on SiO2/Si surface. Thin film transistors prepared on SiO2/Si and n‐nonyltrichlorosilane‐modified SiO2/Si at different substrate temperatures were compared. DMP‐based transistors prepared on rubbed n‐nonyltrichlorosilane‐modified SiO2/Si substrate gave the highest field‐effect mobility of 0.46 cm2/Vs, whereas DMT‐based transistor gave a mobility of 0.028 cm2/Vs. 相似文献
13.
Monaem Balti Bernadette Norberg Mohamed Lotfi Efrit Steve Lanners Johan Wouters 《Acta Crystallographica. Section C, Structural Chemistry》2016,72(5):421-425
4‐Phenyl‐4‐thiazoline‐2‐thiol is an active pharmaceutical compound, one of whose activities is as a human indolenamine dioxygenase inhibitor. It has been shown recently that in both the solid state and the gas phase, the thiazolinethione tautomer should be preferred. As part of both research on this lead compound and a medicinal chemistry program, a series of substituted arylthiazolinethiones have been synthesized. The molecular conformations and tautomerism of 4‐(2‐methoxyphenyl)‐4‐thiazoline‐2‐thione and 4‐(4‐methoxyphenyl)‐4‐thiazoline‐2‐thione, both C10H9NOS2, are reported and compared with the geometry deduced from ab initio calculations [PBE/6‐311G(d,p)]. Both the crystal structure analyses and the calculations establish the thione tautomer for the two substituted arylthiazolinethiones. In the crystal structure of the 2‐methoxyphenyl regioisomer, the thiazolinethione unit was disordered over two conformations. Both isomers exhibit similar hydrogen‐bond patterns [R22(8) motif] and form dimers. The crystal packing is further reinforced by short S…S interactions in the 2‐methoxyphenyl isomer. The conformations of the two regioisomers correspond to stable geometries calculated from an ab initio energy‐relaxed scan. 相似文献
14.
Chemistry of Anthracene–Acetylene Oligomers XXV: On‐Surface Chirality of a Self‐Assembled Molecular Network of a Fan‐Blade‐Shaped Anthracene–Acetylene Macrocycle with a Long Alkyl Chain 下载免费PDF全文
Dr. Takuya Tsuya Kohei Iritani Dr. Kazukuni Tahara Prof. Yoshito Tobe Dr. Tetsuo Iwanaga Prof. Shinji Toyota 《Chemistry (Weinheim an der Bergstrasse, Germany)》2015,21(14):5520-5527
An anthracene cyclic dimer with two different linkers and a dodecyl group was synthesized by means of coupling reactions. The calculated structure had a planar macrocyclic π core and a linear alkyl chain. Scanning tunneling microscopy observations at the 1‐phenyloctane/graphite interface revealed that the molecules formed a self‐assembled monolayer that consisted of linear striped bright and dark bands. In each domain, the molecular network consisted of either Re or Si molecules that differed in the two‐dimensional chirality about the macrocyclic faces, which led to a unique conglomerate‐type self‐assembly. The molecular packing mode and the conformation of the alkyl chains are discussed in terms of the intermolecular interactions and the interactions between the molecules and the graphite surface with the aid of MM3 simulations of a model system. 相似文献
15.
Jinsong Chai Sha Yang Ying Lv Hanbao Chong Haizhu Yu Manzhou Zhu 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2019,131(44):15818-15821
Bimetallic nanomaterials are of major importance in catalysis. A Au‐Cu bimetallic nanocluster was synthesized that is effective in catalyzing the epoxide ring‐opening reaction. The catalyst was analyzed by SCXRD and ESI‐MS and found to be Au24Cu6(SPhtBu)22 (Au24Cu6 for short). Six copper atoms exclusively occupy the surface positions in two groups with three atoms for each, and each group was bonded with three thiolate ligands to give a planar motif reminiscent of a benzene ring. In the epoxide‐ring opening reaction, Au24Cu6 exhibited superior catalytic activity compared to other homometallic and Au‐Cu alloy NCs, such as Au25 and Au38?xCux. Control experiments and DFT calculations revealed that the π conjugation among the Cu?S bonds played a pivotal role. This study demonstrates a unique π conjugation established among the Cu?S bonds as a critical structural motif in the nanocluster, which facilitates the catalysis of a ring‐opening reaction. 相似文献
16.
Syntheses,Structures, and Luminescent Properties of d10 Coordination Polymers with 2‐(4‐Carboxyphenyl)‐imidazo[4, 5‐f]‐1, 10‐phenanthroline and 1, 3‐Benzenedicarboxylate Derivatives 下载免费PDF全文
Jie‐Fang Fang Jing‐Xiang Cheng Shu‐Ting Huang Jing Zhang Chang‐Qiong Ni Yan‐Ju Xiong Qian Cheng Fei‐Fei Zhu Yun Li Shan‐Tang Yue 《无机化学与普通化学杂志》2015,641(15):2657-2663
Four ZnII/CdII coordination polymers (CPs) based on 2‐(4‐carboxy‐phenyl)imidazo[4, 5‐f]‐1, 10‐phenanthroline (HNCP) and different derivatives of 5‐R‐1, 3‐benzenedicarboxylate (5‐R‐1, 3‐BDC) (R = NO2, H, OH), [Zn(HNCP)(5‐NO2‐1, 3‐BDC)]n ( 1 ), [Cd(HNCP)(5‐NO2‐1, 3‐BDC)]n ( 2 ), [Zn(HNCP)(1, 3‐BDC)(H2O)2]n ( 3 ), and {[Zn(HNCP)(5‐OH‐1, 3‐BDC)(H2O) · H2O}n ( 4 ) were synthesized under hydrothermal conditions. Compounds 1 – 4 were determined by elemental analyses, IR spectroscopy, and single‐crystal and powder X‐ray diffraction. Compounds 1 and 2 are isomorphous, presenting a 4‐connected uninodal (4, 4)‐sql 2D framework with threefold interpenetration, which are further extended into the three‐dimensional (3D) supramolecular architecture through π ··· π stacking interactions between the aryl rings of 5‐NO2‐1, 3‐BDC. Compared to compound 1 , 3 is obtained by using different reaction temperatures and metal‐ligand ratios, generating a 3D framework with –ABAB– fashion via π ··· π stacking interactions. Compound 4 is a 1D chain, which is further extended into a 3D supramolecular net by hydrogen bonds and π ··· π stacking interactions. The thermogravimetric and fluorescence properties of 1 – 4 were also explored. 相似文献
17.
Vnia Andr Snia Barroso Ana M. Martins M. Teresa Duarte 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(10):o594-o596
A second polymorphic form (form II) of the previously reported 1,4,7‐tris(p‐tolylsulfonyl)‐1,4,7‐triazacyclononane (form I), C27H33N3O6S3, is presented. The molecular structures of the two forms display very different conformations, thus prompting the two forms to crystallize in two different space groups and exhibit quite diverse crystal structure assemblies. Form I crystallizes in the triclinic space group P, while form II crystallizes in the monoclinic space group P21/n. The main differences between the two molecular structures are the conformations of the p‐tosyl groups relative to each other and to the macrocyclic ring. The resulting crystal packing displays no classical hydrogen bonds, but different supramolecular synthons give rise to different packing motifs. 相似文献
18.
Dr. Tetsuo Sato Yoichi Hirose Daisuke Yoshioka Tsubasa Shimojo Prof. Dr. Shuichi Oi 《Chemistry (Weinheim an der Bergstrasse, Germany)》2013,19(46):15710-15718
The synthesis and characterisation of a series of new Rh and Au complexes bearing 1,2,4‐triazol‐3‐ylidenes with a N‐2,4‐dinitrophenyl (N‐DNP) substituent are described. IR, NMR, single‐crystal X‐ray diffraction and computational analyses of the Rh complexes revealed that the N‐heterocyclic carbenes (NHCs) behaved as strong π acceptors and weak σ donors. In particular, a natural bond orbital (NBO) analysis revealed that the contributions of the Rh→Ccarbene π backbonding interaction energies (ΔEbb) to the bond dissociation energies (BDE) of the Rh? Ccarbene bond for [RhCl(NHC)(cod)] (cod=1,5‐cyclooctadiene) reached up to 63 %. The Au complex exhibited superior catalytic activity in the intermolecular hydroalkoxylation of cyclohexene with 2‐methoxyethanol. The NBO analysis suggested that the high catalytic activity of the AuI complex resulted from the enhanced π acidity of the Au atom. 相似文献
19.
Head‐to‐Tail Zig‐Zag Packing of Dipolar Merocyanine Dyes Affords High‐Performance Organic Thin‐Film Transistors 下载免费PDF全文
Dr. Aifeng Lv Dr. Matthias Stolte Prof. Dr. Frank Würthner 《Angewandte Chemie (International ed. in English)》2015,54(36):10512-10515
Attachment of bulky substituents at both thiophene donor (D) and thiazole acceptor (A) heterocycles of a dipolar (μg=10.4 D) D‐π‐A merocyanine dye affords a more than 1 Å expansion of the common antiparallel supramolecular dimer motif in the solid state, enabling very close π‐contacts (3.36 Å) to two other neighbor molecules on each of the two remaining π‐faces. This unusual packing motif leads to three‐dimensional percolation pathways for hole transport and affords thin‐film transistors with mobility up to 0.64 cm2 V?1 s?1. 相似文献
20.
Pawe Wagner Krzysztof
wierczek Maciej Kubicki 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(8):o445-o447
Infinite chains connected by N—H...N hydrogen bonding form the primary packing motif in two closely related 4‐nitroimidazole derivatives, viz. 5‐bromo‐2‐methyl‐4‐nitro‐1H‐imidazole, C4H4BrN3O2, (I), and 2‐methyl‐4‐nitro‐1H‐imidazole‐5‐carbonitrile, C5H4N4O2, (II). These chains are almost identical, even though in (II) there are two symmetry‐independent molecules in the asymmetric unit. The differences appear in the interactions between the chains; in (I), there are strong C—Br...O halogen bonds, which connect the chains into a two‐dimensional grid, while in (II), the cyano group does not participate in specific interactions and the chains are only loosely connected into a three‐dimensional structure. 相似文献