Crystallography Open Database

Information card for entry 8107233

Preview

Coordinates	8107233.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H34 Cl4 N8 Zn
Calculated formula	C30 H34 Cl4 N8 Zn
SMILES	[Zn](Cl)(Cl)([n]1cn(nc1)C[C@](CCCC)(C#N)c1ccc(Cl)cc1)[n]1cn(nc1)C[C@](CCCC)(C#N)c1ccc(Cl)cc1.[Zn](Cl)(Cl)([n]1cn(nc1)C[C@@](CCCC)(C#N)c1ccc(Cl)cc1)[n]1cn(nc1)C[C@@](CCCC)(C#N)c1ccc(Cl)cc1
Title of publication	The crystal structure of dichlorido-bis((RS)-2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile-κ1 N)zinc(II), C30H34Cl4N8Zn
Authors of publication	Liu, Hui-Jin
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	5
Pages of publication	849 - 851
a	20.235 ± 0.002 Å
b	6.5462 ± 0.0008 Å
c	27.386 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3627.6 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0844
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.0974
Weighted residual factors for all reflections included in the refinement	0.1128
Goodness-of-fit parameter for all reflections included in the refinement	0.968
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
283926 (current)	2023-05-22	cif/ Adding structures of 8107233 via cif-deposit CGI script.	8107233.cif