Single Crystal X-ray Diffraction Study of a Pure Natrolite Sample

The crystal structure of a pure natrolite sample, Na₂(Al₂Si₃O₁₀)·2H₂O, coming from Asheken, Ethiopia, has been analysed by single crystal X-ray diffraction. It crystallizes within the orthorhombic space group Fdd2, with the following cell constants: a = 18.2930(2) Å; b = 18.6430(5) Å; c = 6.5860(5) Å; V = 2246.07(18) Å³. The three-dimensional framework of this hydrated aluminosilicate zeolite is made up by chains of corner-sharing SiO₄ and AlO₄ tetrahedra down c; the chains are held together by sharing the external vertices of tetrahedra; water molecules and Na⁺ extra-framework cations fill up the resulting cavities, the latter forming irregular NaO₆ octahedra. Hydrogen bonds complete the array.     

Crystal and molecular structure of 3,3-diphenyl-3-phosphoniabicyclo[3.2.1]octane bromide monohydrate

The title compound crystallizes in the monoclinic space groupP2₁/n, witha=13.316(2),b=18.513(3),c=14.621(4) Å,=90.73(2)°,Z=8, and two independent molecules in the asymmetric unit. The structure was solved by heavy-atom methods and refined to a finalR value of 0.036. The phosphoranium ring adopts a chair conformation, which is substantially flattened at the phosphorus end. The ring conformation and torsion angles are compared with those of similar compounds.     

Crystal and molecular structure of N-(bicyclo[5.1.0]octa-3,5-dien-2-yl)phthalimide, C16H13NO2

Single crystal X-ray diffraction analysis of the title compound revealed that the phthalimide substituent was endo with respect to the bicyclic ring system.     

Crystallographic Approach to the [2 + 2] Photocycloaddition Topochemical Reactions of Unsaturated Compounds with Single Crystal Retention

Crystallography Reports - Based on the results of authors' studies, an approach to the analysis of [2 + 2] photocycloaddition (PCA) topochemical reactions of unsaturated compounds, occurring in...     

Crystal and molecular structure of 2-bromobenzo[b]indeno[1,2-e]pyran

2-bromobenzo[b]indeno[1,2-e]pyran crystallizes in the monoclinic system: space groupP2₁/c,a = 7·508,b = 5·959,c= 26·172 Å, = 92·55 °. The structure has been determined by the heavy-atom method and refined by full-matrix least squares toR = 0·072 for 1027 observed reflections.The molecule is non-planar; the maximum deviations from the best plane occur at both ends of the length of the molecule, which results in distortion of the central portion from the expected geometry. The closest approach of two molecules, those related by a 2₁ axis, is 3·5 Å.     

沿[1-100]方向升华法生长6H-SiC单晶

本文采用升华法沿着垂直于c轴方向的[1-100]方向生长6H-SiC单晶.利用光学显微镜对晶体表面及腐蚀后的晶片进行观察,发现沿[1-100]方向生长出的单晶与传统方法沿[0001]方向生长单晶有很多的不同之处,多型对于籽晶的继承性非常强,但是在生长过程中多型夹杂不会发生,该方法生长的晶体中没有发现螺位错(微管)缺陷.     

X-ray Diffraction and DFT Studies of 2-Methoxy-5-phenylaniline

Abstract 2-Methoxy-5-phenylaniline, a promissor monomer for PANI studies, has been characterized by single-crystal X-ray diffraction at two temperatures: orthorhombic, space group P2₁2₁2₁, Z = 12 with a = 5.9900(2) ?, b = 20.4873(6) ?, c = 26.3727(8) ? and R = 0.0868 for 293(2) K and a = 5.8337(9) ?, b = 20.4428(31) ?, c = 26.0773(40) ? and R = 0.0669 for 120(2) K. There are three independent molecules in the unit cell. One of them is approximately planar, the other two have the phenyl rings rotated. At room temperature the two latter molecules are joined in dimers through H-bonds and at low temperature the same molecules are joined in columns that run along the a-axis. Index Abstract X-ray Diffraction and DFT Studies of 2-Methoxy-5-phenylaniline Ana T. Marques, Joana A. Silva, Manuela Ramos Silva, Ana Matos Beja, Licinia L. G. Justino, Abilio J. F. N. Sobral 2-Methoxy-5-phenylaniline, a promissor monomer for PANI studies, has been characterized by single-crystal X-ray diffraction at 293(2) K and 120(2) K. The three independent molecules in the unit cell show different conformations and establish distinct intermolecular H-bonds.      

Melt-Growth of Single Crystals of Cadmium Iodide and Study of Their Polytypsim by X-ray Diffraction

Single crystals of cadmium iodide have been grown from melt using Bridgman-Stockbarger system and their polytypism studied by X-ray diffraction. The initially grown crystals were found to stick to the walls of the ampoule and had black specks of impurity suspended in them. A systematic study has been carried out to determine the effect of degree of vacuum, material of the ampoule and quality of raw material on crystal growth. It has been concluded and later verified using zone-refined material that the observed sticking essentially stems from the presence of impurities in the raw material. From X-ray diffraction it is found that all crystals belong to the most common polytype 4H alone.     

Crystal structure of 4-methyl-2-phenylbenzo[de]cyclobut[i] isoquinoline-3,5(2H)-dione

4-Methyl-2-phenylbenzo[de]cyclobut[i]isoquinoline-3,5(2H)-dione, C₂₁H₁₅NO₂, resulted from the photochemical reaction of N-methyl-1,8-naphthalenedicarboximide with phenylacetylene, has been characterized by ¹H NMR, IR, and MS spectra and established by single-crystal X-ray crystallography. The crystal structure belongs to the monoclinic space group P2₁/n with cell parameters a = 12.530(2) Å, b = 9.324(2) Å, c = 13.296(2) Å, = 96.85(1), V = 1542.3(4) ų, and Z = 4.     

Structure and IR,UV spectroscopic behavior of azabicyclo[2.2.2]octane pentachlorophenolate

The structure of C₆Cl₅O^–·C₇H₁₃NH⁺ has been determined by X-ray diffraction. The crystals are orthorhombic:Pcab,a=10.706(1),b=11.966(2),c=24.913(5)Å,Z=8. The structure was solved by direct methods, and refined to R=0.042 for 1523 nonzero reflections. The N⁺-HO^– hydrogen bond is shortened (2.553(5)Å) and deformed (相似文献   

正交晶系单晶标准透射电子衍射斑点图及绘制原理

分析透射电子衍射斑点图对于研究晶体结构十分重要,常通过对比法来分析衍射斑点图.本文介绍了单晶标准透射电子衍射斑点图的绘制原理,并绘制了正交晶系的标准衍射斑点图.完善了单晶标准衍射斑点图数据,为科研工作者提供了便利.     

Crystal structure of 2-mercaptobenzimidazole and bis[2-mercaptobenzimidazole]dichlorocobalt(II)

Delocalization of the imidazole electron density is observed in both structures. In the dichlorocobalt complex structure, the two crystallographically independent mercaptobenzimidazole molecules are attached together through the direct bonding of the Co(II) ion with two S atoms. The cohesion of the molecules in the crystals is due to intermolecular N–H...S, and; intra and intermolecular N–H...Cl hydrogen bonds, respectively.     

Synthesis, Spectroscopic Studies and X-ray Crystal Structures of New Pyrazoline and Pyrazole Derivatives

Abstract  

The synthesis and characterization of some pyrazoline compounds of 1,3-diketones with hydrazine derivatives, namely, 1-(S-benzyldithiocarbazate)-3-methyl-5-phenyl-5-hydroxypyrazoline (1); 1-(2-thiophenecarboxylic)-3-methyl-5-phenyl-5-hydroxypyrazoline (2); 1-(2-thiophenecarboxylic)-3,5-dimethyl-5-hydroxypyrazoline (3); 1-(S-benzyldithiocarbazato)-3-methyl-5-phenylpyrazole (4); 1-(2-thiophenecarboxylic)-3-methyl-5-phenylpyrazole (5) and 1-(S-benzyldithiocarbazate)-3,5-dimethylpyrazole (6) are reported. Studies by IR, (¹H, ¹³C)-NMR spectroscopies and single crystal X-ray diffraction revealed that compounds (1)_, (2) and (3) are formed as pyrazoline, whereas (4) and (5) are formed as pyrazole derivatives only under acidic conditions. Compound (1) crystallizes in orthorhombic P2₁2₁2₁, a = 6.38960(10) ?, b = 12.9176(3) ?, c = 21.2552(5) ?, (2) crystallizes in monoclinic, P2₁/n, a = 11.3617(2) ?, b = 8.4988(2) ?, c = 92.8900(10) ? and β = 92.8900(5)°, (3) crystallizes in monoclinic, C2/c, a = 15.9500(5) ?, b = 9.3766(3) ?, c = 16.6910(5) ? and β = 113.825(2)°, (4) crystallizes in monoclinic, P2₁/c, a = 15.228(4) ?, b = 5.5714(13) ?, c = 19.956(5) ? and β = 91.575(7)° and (6) crystallizes in orthorhombic, P2₁2₁2₁, a = 5.3920(2) ?, b = 11.2074(5) ?, c = 21.885(1) ?. The (3) derivative represents the first pyrazoline compound prepared from 2,4-pentanedione and characterized crystallographically.     

Crystal and Molecular Structure of the Smectogen 1-[4-n-heptylbenzoyl]-2-[cyanoacetyl]-hydrazine

The compound 1-[4-n-heptylbenzoyl]-2-[cyanoacetyl]-hydrazine crystallizes in the triclinic space group Pl̄ with two molecules in the unit cell and the lattice parameters a = 4.702, b = 8.640, c = 20.906 Å, a = 97.50, β = 92.79, γ = 100.19°. The structure was solved by direct methods and refined by full-matrix least squares calculations to the final residual value R = 0.039.     

X-Ray Diffraction Study of the Crystal Structure of 2-[Phenyl-(2-hydroxyethylthio)methyl]-cyclohexanone,a Candidate Prodrug of the Cytotoxin E-2-Benzylidenecyclohexanone

Crystallography Reports - This investigation describes the synthesis and X-ray diffraction study of the crystal structure of a novel prodrug 2-[phenyl-(2-hydroxyethylthio)methyl]cyclohexanone (2)....     

Ionic liquid mediated preparation and X-ray crystal structure of [1-methylimidazolium]2[cis-MoO2(salicylato-O1,O2)2]

The complex salt, [1-MeimH]₂[cis-MoO₂(sal)₂], 1, (1-Meim=1-methylimidazole, sal=o-C₆H₄(C^–) (COC^–)) has been prepared by reacting Mo(CO)₆ with molten 1-methyl imidazolium salicylate [1-MeimH][salH], and the structure of 1 has been determined by single crystal X-ray crystallography: triclinic, P¯1,a=9.220(2),b=9.469(3),c=15.368(4)Å, =105.04(4),=99.48(3), =109.48(3)°,Z=2,D _calc=1.60 g/cm. 2809 reflections withI>2.5(I) gave a final values ofR=0.031 andR _w =0.041.     

Crystal Structure Investigation of 2-Pheny limidazo [f]1,10-phenanthroline

The crystal structure of the title compound (PIP) has been determined by single crystal X-ray diffraction methods. C₁₉H₁₂N₄. C₂H₅OH crystallizes in the monoclinic space group P2₁/n with a = 11.4414(8), b = 12.6052(9), c = 12.4627(8) Å, β = 100.345(2)°, Z = 4, V = 1768.17 ų, D_cal = 1.286 Mg. m⁻³, μ (MoKα) = 0.80 cm^-1, F(000) = 720. The structure was solved by the direct methods and refined by full-matrix least-squares method to a final R = 0.0337 and R_w = 0.0332 for 2306 reflections with F₀ > 4σ(F₀). The phenl ring and the imidazo[f]1,10-phenanthroline moiety are coplanar in the crystal. The packing of the molecules involves hydrogen bonded association of the hydroxyl group of ethanol both with the N H of the imidazole moiety of one PIP and one nitrogen atom of the phenanthroline moiety of another PIP.