Crystallography Open Database

Information card for entry 8106318

Preview

Coordinates	8106318.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H22 N12 S2 Zn
Calculated formula	C24 H22 N12 S2 Zn
SMILES	[Zn]([n]1ccn(c1C)Cn1nnc2c1cccc2)([n]1ccn(c1C)Cn1nnc2c1cccc2)(N=C=S)N=C=S
Title of publication	Crystal structure of bis{1-[(benzotriazol-1-yl)methyl]-1-H-1,3-(2-methyl-imdazol)-κN}-dithiocyano-κN-zinc(II) C24H22N12S2Zn
Authors of publication	Yang, Hai-Yan; Zhao, Yao-Min; He, Fang; Li, Hui; Wang, Hong-Fang; Li, Ying-Hua
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	5
Pages of publication	839 - 841
a	27.6123 ± 0.0009 Å
b	9.6238 ± 0.0004 Å
c	21.1748 ± 0.0008 Å
α	90°
β	101.088 ± 0.004°
γ	90°
Cell volume	5521.9 ± 0.4 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291.15 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0885
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.1047
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
279694 (current)	2022-12-05	cif/ Adding structures of 8106318 via cif-deposit CGI script.	8106318.cif