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1.
Radovan erný Jean‐Marc Joubert Yaroslav Filinchuk Yves Feutelais 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(5):i63-i65
The crystal structure of Tl2Te, dithallium telluride, has been determined by single‐crystal X‐ray diffraction. The analysis of the structure shows that this compound is the first known representative of a new crystal structure type. The structural relationship with the related Tl5Te3 phase is discussed. 相似文献
2.
Tongqing Sun Feng Pan Ruji Wang Guangqiu Shen Xiaoqing Wang Dezhong Shen 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(11):i107-i108
The title compound, tricadmium trizinc tetraborate, Cd3Zn3(BO3)4, is a new non‐linear optical (NLO) crystal and its structure has been determined by single‐crystal X‐ray diffraction. This compound is composed of planar [BO3]3− groups sharing O atoms with CdO4 or ZnO4 tetrahedra. The BO3 triangles are located on threefold axes and are arranged with nearly the same orientation. The Cd and Zn atoms are disordered on the same site in the proportion 1:1. A strong second harmonic generation of Nd:YAG laser radiation (λ = 1064 nm) has been observed for a crystal of the title compound. 相似文献
3.
Holger Emme Hubert Huppertz 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(2):i23-i24
β‐Digadolinium tetraborate (β‐Gd2B4O9) was synthesized under high‐pressure/high‐temperature conditions in a Walker‐type multi‐anvil apparatus at 3 GPa and 1223 K from the pure binary oxides. Its crystal structure has been determined from single‐crystal X‐ray diffraction data collected at room temperature. The compound is isotypic with the known compound β‐Dy2B4O9, which was synthesized under extreme conditions by use of a flux. 相似文献
4.
The crystal structure of the title bifunctional silicon‐bridged compound, C35H31NSi, (I), has been determined. The compound crystallizes in the centrosymmetric space group P21/c. In the crystal structure, the pairs of aryl rings in the two different chromophores, i.e. 9‐phenyl‐9H‐carbazole and 9,9‐dimethyl‐9H‐fluorene, are positioned orthogonally. In the crystal packing, no classical hydrogen bonding is observed. UV–Vis absorption and fluorescence emission spectra show that the central Si atom successfully breaks the electronic conjugation between the two different chromophores, and this was further analysed by density functional theory (DFT) calculations. 相似文献
5.
Single Crystal to Single Crystal (SC‐to‐SC) Transformation from a Nonporous to Porous Metal–Organic Framework and Its Application Potential in Gas Adsorption and Suzuki Coupling Reaction through Postmodification
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Dr. Rupam Sen Debraj Saha Dr. Subratanath Koner Dr. Paula Brandão Dr. Zhi Lin 《Chemistry (Weinheim an der Bergstrasse, Germany)》2015,21(15):5962-5971
A new amino‐functionalized strontium–carboxylate‐based metal–organic framework (MOF) has been synthesized that undergoes single crystal to single crystal (SC‐to‐SC) transformation upon desolvation. Both structures have been characterized by single‐crystal X‐ray analysis. The desolvated structure shows an interesting 3D porous structure with pendent ?NH2 groups inside the pore wall, whereas the solvated compound possesses a nonporous structure with DMF molecules on the metal centers. The amino group was postmodified through Schiff base condensation by pyridine‐2‐carboxaldehyde and palladium was anchored on that site. The modified framework has been utilized for the Suzuki cross‐coupling reaction. The compound shows high activity towards the C?C cross‐coupling reaction with good yields and turnover frequencies. Gas adsorption studies showed that the desolvated compound had permanent porosity and was microporous in nature with a BET surface area of 2052 m2 g?1. The material also possesses good CO2 (8 wt %) and H2 (1.87 wt %) adsorption capabilities. 相似文献
6.
Radovan erný Guillaume Renaudin 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(11):i154-i155
The crystal structure of the intermetallic compound henicosamagnesium pentacosazinc, Mg21Zn25, has been determined by single‐crystal X‐ray diffraction. It is isomorphous with Zr21Re25 and deviates slightly from the rules that define the Frank–Kasper phases. 相似文献
7.
Giuseppe Bruno Francesco Nicol Rosaria Gitto Nicola Micale Giuseppe Rosace 《Acta Crystallographica. Section C, Structural Chemistry》2003,59(3):o117-o119
The title compound, C16H12N2O3, is a novel potent and selective non‐competitive antagonist at AMPA/kainate receptors [AMPA is 2‐amino‐3‐(3‐hydroxy‐5‐methylisoxazol‐4‐yl)propionic acid and kainate is 3‐carboxymethyl‐4‐isopropenylpyrrolidine‐2‐carboxylic acid]. The crystal structure has been determined at room temperature by X‐ray diffraction and the seven‐membered ring shows the usual boat conformation. The energy stabilization of the crystal packing of the title compound by significant hydrogen‐bond interactions is discussed using theoretical computations. 相似文献
8.
Qiguang Wang Baofan Zhou Jianjun Zhai 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(3):369-370
The crystal structure of 4,10,11α‐trimethyl‐3‐oxocostuslactone, C15H20O3, a new compound isolated from the dried root of Vladimiria souliei Liarke, has been determined and the compound has been named costuslactone B. The ten‐membered ring takes a slightly distorted boat–chair–chair conformation typical of the substituents. 相似文献
9.
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
10.
High‐Pressure Synthesis of a Nitrogen‐Rich Inclusion Compound ReN8⋅x N2 with Conjugated Polymeric Nitrogen Chains
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Dr. Maxim Bykov Dr. Elena Bykova Egor Koemets Timofey Fedotenko Georgios Aprilis Dr. Konstantin Glazyrin Dr. Hanns‐Peter Liermann Dr. Alena V. Ponomareva Johan Tidholm Dr. Ferenc Tasnádi Prof. Dr. Igor A. Abrikosov Prof. Dr. Natalia Dubrovinskaia Prof. Dr. Leonid Dubrovinsky 《Angewandte Chemie (International ed. in English)》2018,57(29):9048-9053
A nitrogen‐rich compound, ReN8?x N2, was synthesized by a direct reaction between rhenium and nitrogen at high pressure and high temperature in a laser‐heated diamond anvil cell. Single‐crystal X‐ray diffraction revealed that the crystal structure, which is based on the ReN8 framework, has rectangular‐shaped channels that accommodate nitrogen molecules. Thus, despite a very high synthesis pressure, exceeding 100 GPa, ReN8?x N2 is an inclusion compound. The amount of trapped nitrogen (x) depends on the synthesis conditions. The polydiazenediyl chains [?N=N?]∞ that constitute the framework have not been previously observed in any compound. Ab initio calculations on ReN8?x N2 provide strong support for the experimental results and conclusions. 相似文献
11.
Wei Zhang Shu‐Guang Qi Yu‐Quan Feng 《Acta Crystallographica. Section C, Structural Chemistry》2014,70(6):584-587
The title compound, [Sr7(C7H3NO4)6(SO4)(H2O)6]n, has been synthesized by an ionothermal method using the ionic liquid 1‐ethyl‐3‐methylimidazolium ([Emim]Br) as solvent, and characterized by elemental analysis, energy‐dispersive X‐ray spectroscopy, IR and single‐crystal X‐ray diffraction. The structure of the compound can be viewed as a three‐dimensional coordination polymer composed of Sr2+ cations, pyridine‐2,6‐dicarboxylate anions, sulfate anions and water molecules. The compound not only exhibits a three‐dimensional structure with a unique coordination mode of the sulfate anion, but also features the first example of a heptanuclear strontium(II) coordination polymer. The structure is further stabilized by O—H...O hydrogen bonds and π–π stacking interactions. 相似文献
12.
Vasu K. A. Nirmala Deepak Chopra M. D. Lakshman J. Saravanan 《Acta Crystallographica. Section C, Structural Chemistry》2008,64(3):o184-o186
The title compound, C24H24N2O3S, exhibits antifungal and antibacterial properties. The compound crystallizes with two molecules in the asymmetric unit, with one molecule exhibiting `orientational disorder' in the crystal structure with respect to the cyclohexene ring. The o‐toluidine groups in both molecules are noncoplanar with the respective cyclohexene‐fused thiophene ring. In both molecules, there is an intramolecular N—H...N hydrogen bond forming a pseudo‐six‐membered ring which locks the molecular conformation and eliminates conformational flexibility. The crystal structure is stabilized by O—H...O hydrogen bonds; both molecules in the asymmetric unit form independent chains, each such chain consisting of alternating `ordered' and `disordered' molecules in the crystal lattice. 相似文献
13.
. The complex Hg4(L2)2(NO3)4 ( 1 ) (L2 = morpholin‐4‐ylpyridin‐2‐ylmethyleneamine) has been synthesized and characterized by CHN analysis, IR, and UV/Vis spectroscopy. The crystal structure of 1 was determined using single‐crystal X‐ray diffraction. The crystal structure of 1 contains four mercury atoms, four nitrate anions (two terminal and two bridge ones) and two L2 ligand molecules. A chair shape, six‐membered ring is formed with the sequence OHgHgOHgHg built from Hg–Hg dumbbells and oxygen atoms from the nitrate co‐ligands. In the crystal structure, the asymmetric unit of the compound is built up by one‐half of the molecule. It contains the Hg22+ moiety with a mercury–mercury bonded core, in which one diimine ligand is coordinated to one of the mercury atoms. The nitrate anions act as anisobidentate and bidentate ligands. 相似文献
14.
Dichloro(norbornadiene)platinum(II): a comparison with dichloro(cyclooctadiene)platinum(II)
Jeffrey L. Butikofer Eric W. Kalberer William C. Schuster Dean M. Roddick 《Acta Crystallographica. Section C, Structural Chemistry》2004,60(7):m353-m354
The crystal structure of the title compound, (bicyclo[2.2.1]hepta‐2,5‐diene)dichloroplatinum(II), [PtCl2(C7H8)], has been determined from single‐crystal X‐ray analysis. The coordination sphere about the Pt atom is pseudo‐square planar, with shorter Pt—C distances than in the corresponding dichloro(cyclooctadiene)platinum(II) complex. 相似文献
15.
Syntheses and Characterization of 1,4‐Phenylenebisphosphonates,A[HO3PC6H4PO3H2] (A = Li,K, Rb,Cs, Tl,Ag and NH4) and Crystal Structure of 1,4‐Phenylenebisphosphonic Acid
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Seven 1,4‐phenylenebisphosphonates of monovalent ions, A(HO3PC6H4PO3H2) (A = Li, K, Rb, Cs, Tl, Ag and NH4), were synthesized and characterized by single‐crystal X‐ray diffraction, spectroscopic and thermal methods. These compounds and the reported sodium analogue have four structure types. The sodium compound, one‐dimensional lithium compound and pillared‐layered cesium compounds have different structure types, whereas the potassium, rubidium, thallium, ammonium and silver compounds have a pillared ladder‐like structure. They undergo initial thermal decomposition in the range of 120–270 °C. Moreover, the single crystal X‐ray structure of 1,4‐phenylenebisphosphonic acid was determined. 相似文献
16.
Jaromír Marek Kamila Lunerov Jaromír Touek Vclav Suchý Radek Marek 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(6):o386-o389
The crystal structures of 2′,4′‐dihydroxy‐3‐methoxy‐α,β‐dihydrochalcone, C16H16O4, and 2′,4‐dihydroxy‐α,β‐dihydrochalcone, C15H14O3, have been determined. In both compounds, the structure consists of two nearly planar six‐membered aromatic rings connected by a propanal chain, which is bent in the methoxy compound and almost straight in the other compound. In the crystal structures, the molecular units of both compounds are linked by O—H⋯O hydrogen bonds to form infinite one‐dimensional chains. Hydrogen bonds and C—H⋯O contacts in the crystal structures were studied by topological analysis of charge density based on Hartree–Fock calculations. Almost all of the investigated C—H⋯O contacts should be characterized as weak hydrogen bonds. 相似文献
17.
A new rarely reported ZnII mixed‐polypyridine coordination polymer with both rigid and flexible spacers, {[Zn(bpp)2(μ‐4,4′‐bipy)(H2O)2](ClO4)2 · H2O}n ( 1 ), has been synthesized and characterized by elemental analysis, IR‐, 1H NMR‐, 13C NMR spectroscopy and single‐crystal X‐ray diffraction. The thermal stability of compound 1 was studied by thermal gravimetric (TG) and differential thermal analyses (DTA). The single‐crystal X‐ray structure of 1 shows that the complex has been formed from a 1D polymer as a result of bridging by the 4,4′‐bipy ligands. Solution and solid‐state luminescent spectra of the compound 1 indicate intense fluorescent emissions at ca. 353.6 and 468.8 nm, respectively. Removal of the interstitial water guest molecules results in a loss of crystallinity, but exposure to water vapor reestablishes the original structure, thus constituting 1 as a third‐generation porous framework. 相似文献
18.
Pedro H. Ferri Carlito Lariucci Leon I. B. Homar Raquel F. Santos Elaine R. Maia Lourivaldo S. Santos Ivo Vencato 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(1):118-120
The crystal structure and absolute configuration of the title compound, C17H21BrO8, have been determined by X‐ray analysis. They confirmed the 1′R absolute configuration at the 1′‐bromoethyl moiety which has been assigned previously on the basis of chemical and spectroscopic data. Cohesion of the crystal can be attributed to weak intermolecular C—H?O and van der Waals interactions. 相似文献
19.
Two novel organic base templated nonmetal borates [(CH3)2NH2]2[B5O6(OH)4]2·[HCON(CH3)2] ( ? ) and [NH3CH2CH2NH3]2[B14O20(OH)6] ( II ) have been synthesized under hydrothermal conditions, and characterized by elemental analyses, FT‐IR spectroscopy, X‐ray diffraction, and TG‐DTA. Their crystal structures were determined from single crystal X‐ray diffraction. The crystal structure of compound I is characterized by forming a 3D supramolecular structure with large channels along axes b and c through O? H···O hydrogen‐bonding among the [B5O6(OH)4]? anions. The crystal structure of compound II is characterized by forming a 3D supramolecular structure with large channels along axis a and direction [111] through O? H···O hydrogen‐bonding among the [B14O20(OH)6]4? anions. The templating organic amine cations in I and II are both obtained through in situ hydrothermal reactions, and are both located in the channels of the 3D supramolecular structure, respectively. Their thermal behavior has been also investigated. 相似文献
20.
Stanislav S. Stoyko Andrew J. Craig Joshua W. Kotchey Jennifer A. Aitken 《Acta Crystallographica. Section C, Structural Chemistry》2021,77(1):1-10
The new quaternary thiosilicate, Li2PbSiS4 (dilithium lead silicon tetrasulfide), was prepared in an evacuated fused‐silica tube via high‐temperature, solid‐state synthesis at 800 °C, followed by slow cooling. The crystal structure was solved and refined using single‐crystal X‐ray diffraction data. By strict definition, the title compound crystallizes in the stannite structure type; however, this type of structure can also be described as a compressed chalcopyrite‐like structure. The Li+ cation lies on a crystallographic fourfold rotoinversion axis, while the Pb2+ and Si4+ cations reside at the intersection of the fourfold rotoinversion axis with a twofold axis and a mirror plane. The Li+ and Si4+ cations in this structure are tetrahedrally coordinated, while the larger Pb2+ cation adopts a distorted eight‐coordinate dodecahedral coordination. These units join together via corner‐ and edge‐sharing to create a dense, three‐dimensional structure. Powder X‐ray diffraction indicates that the title compound is the major phase of the reaction product. Electronic structure calculations, performed using the full potential linearized augmented plane wave method within density functional theory (DFT), indicate that Li2PbSiS4 is a semiconductor with an indirect bandgap of 2.22 eV, which compares well with the measured optical bandgap of 2.51 eV. The noncentrosymmetric crystal structure and relatively wide bandgap designate this compound to be of interest for IR nonlinear optics. 相似文献