Crystallography Open Database

Information card for entry 8107067

Preview

Coordinates	8107067.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H32 N10 O4 Zn
Calculated formula	C48 H32 N10 O4 Zn
SMILES	[Zn](OC(=O)c1ccccc1)(OC(=O)c1ccccc1)([n]1cnn(c1)C(c1ccc(cc1)C#N)c1ccc(cc1)C#N)[n]1cn(nc1)C(c1ccc(cc1)C#N)c1ccc(cc1)C#N
Title of publication	Crystal structure of bis(benzoato-κO)bis(4,4′-((1H-1,2,4-triazol-1-yl)methylene)dibenzonitrile-κN)zinc(II), C48H32N10O4Zn
Authors of publication	Zheng, Huirong; Lou, Benyong; Zhang, Mei
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	3
Pages of publication	971 - 973
a	18.661 ± 0.007 Å
b	12.003 ± 0.004 Å
c	21.043 ± 0.008 Å
α	90°
β	111.632 ± 0.004°
γ	90°
Cell volume	4381 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.079
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1093
Weighted residual factors for all reflections included in the refinement	0.121
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
282511 (current)	2023-04-07	cif/ Adding structures of 8107067 via cif-deposit CGI script.	8107067.cif