Role of CHF2- and CF3-Substituents on Molecular Arrangement in the Solid State: Experimental and Theoretical Crystal Structure Analysis of CH3/CHF2/CF3-Substituted Benzene

2014 ◽  
Vol 14 (6) ◽  
pp. 3124-3130 ◽  
Author(s):  
Klaus Merz ◽  
Mathies V. Evers ◽  
Felix Uhl ◽  
Roman I. Zubatyuk ◽  
Oleg V. Shishkin
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Structure Analysis ◽  
Crystal Structure Analysis ◽  
Molecular Arrangement

Complexes of N-Aryltriphenylphosphinimines with Mercury(II) Halides

1999 ◽  
Vol 54 (7) ◽  
pp. 858-862 ◽  
Author(s):  
Thomas P. Braun ◽  
Paul A. Gutsch ◽  
Hans Zimmer
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Structure Analysis ◽  
Nmr Spectra ◽  
Crystal Structure Analysis ◽  
Phosphonium Salts ◽  
X Ray

The synthesis, IR and 31P NMR spectra of the complexes of various N-aryltriphenylphosphinimines with some mercury dihalides as well as the corresponding phosphonium salts are reported. It is shown by an X-ray crystal structure analysis of the complex of the unsubstituted phosphinimine with HgCl2 that in the solid state these complexes form dimers via two Hg ∙∙∙ μ2- Cl ∙∙∙ Hg bridges.

Hantzsch 1,4-dihydropyridine esters and analogs: candidates for generating reproducible one-dimensional packing motifs

2009 ◽  
Vol 65 (3) ◽  
pp. 375-381 ◽  
Author(s):  
R. S. Rathore ◽  
B. Palakshi Reddy ◽  
V. Vijayakumar ◽  
R. Venkat Ragavan ◽  
T. Narasimhamurthy
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Hydrogen Bonds ◽  
Structure Analysis ◽  
Crystal Structure Analysis ◽  
Structural Requirements ◽  
One Dimensional ◽  
High Binding ◽  
Solid State Materials ◽  
Derivatives Of

Examination of the symmetric Hantzsch 1,4-dihydropyridine ester derivatives of the prototypical nifedipine molecule indicates the tendency of this class of molecule to form a common packing motif. Crystal structure analysis of 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic diesters and analogs reveals that they form extended chains, characterized as the C(6) packing motif, via intermolecular (amine) N—H...O=C (C3,C5 carbonyl) hydrogen bonds. In addition, all the prepared derivatives also satisfy the basic structural requirements for their high binding efficiency to the receptor. The reproducible C(6) packing motif observed among these compounds has a use in the design of solid-state materials.

Role of the active-site cysteine of Pseudomonas aeruginosa azurin. Crystal structure analysis of the CuII(Cys112Asp) protein

1997 ◽  
Vol 2 (4) ◽  
pp. 464-469 ◽  
Author(s):  
Salem Faham ◽  
Tadashi J. Mizoguchi ◽  
Elinor T. Adman ◽  
Harry B. Gray ◽  
John H. Richards ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Pseudomonas Aeruginosa ◽  
Structure Analysis ◽  
Active Site ◽  
Crystal Structure Analysis ◽  
Active Site Cysteine

Synthese und Kristallstrukturanalyse von Undecacarbonyl- (μ-trifluormethylisocyanid)trieisen, Fe3(μ-CNCF3)(CO)11 / Synthesis and Crystal Structure Determination of Undecacarbonyl(μ-trifluoromethylisocyanide)triiron, Fe3(μ-CNCF3)(CO)11

1984 ◽  
Vol 39 (6) ◽  
pp. 721-726 ◽  
Author(s):  
Irene Brüdgam ◽  
Hans Hartl ◽  
Dieter Lentz
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Structure Analysis ◽  
Structure Determination ◽  
Crystal Structure Analysis ◽  
Crystal Structure Determination ◽  
Synthesis And Crystal Structure ◽  
Infrared Data ◽  
C Nmr

AbstractThe unstable trifluorom ethylisocyanide can be stabilized on the Fe3(CO)11 framework. Infrared data suggest that the isocyanide ligand occupies bridging positions in the solid state and in solution. This fact has been confirmed by the crystal structure analysis and by 13C NMR measurements.

scholarly journals Some 60 new space-group corrections

2001 ◽  
Vol 58 (1) ◽  
pp. 62-77 ◽  
Author(s):  
Richard E. Marsh ◽  
Moshe Kapon ◽  
Shengzhi Hu ◽  
Frank H. Herbstein
Keyword(s):  
Crystal Structure ◽  
Structure Analysis ◽  
Molecular Geometry ◽  
Crystal Structure Analysis ◽  
Higher Symmetry ◽  
Space Groups ◽  
Critical Scrutiny ◽  
New Space ◽  
Types Of Error

Some 60 examples of crystal structures are presented which can be better described in space groups of higher symmetry than used in the original publications. These are divided into three categories: (A) incorrect Laue group (33 examples), (B) omission of a center of symmetry (22 examples), (C) omission of a center of symmetry coupled with a failure to recognize systematic absences (nine examples). Category A errors do not lead to significant errors in molecular geometry, but these do accompany the two other types of error. There are 19 of the current set of examples which have publication dates of 1996 or later. Critical scrutiny on the part of authors, editors and referees is needed to eliminate such errors in order not to impair the role of crystal structure analysis as the chemical court of last resort.

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