Crystallography Open Database

Information card for entry 8106265

Preview

Coordinates	8106265.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 N12 O4 Zn
Calculated formula	C22 H22 N12 O4 Zn
SMILES	[Zn](OC(=O)C)(OC(=O)C)([n]1c([nH]c2c1cccc2)Cn1nnnc1)[n]1c([nH]c2ccccc12)Cn1nnnc1
Title of publication	Crystal structure of bis(acetato-κO)bis{2-((1H-tetrazol-1-yl)methyl)-1H-benzo[d]imidazole-κN}zinc(II), C22H22N12O4Zn
Authors of publication	Li, Shan-Shan; Zhao, Xiao-Yang; Huang, Qiu-Ying; Meng, Xiang-Ru
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	4
Pages of publication	693 - 695
a	9.864 ± 0.002 Å
b	8.6657 ± 0.0017 Å
c	30.803 ± 0.008 Å
α	90°
β	106.67 ± 0.03°
γ	90°
Cell volume	2522.3 ± 1 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	0.0799
Residual factor for significantly intense reflections	0.063
Weighted residual factors for significantly intense reflections	0.1506
Weighted residual factors for all reflections included in the refinement	0.1625
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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
279586 (current)	2022-11-28	cif/ Adding structures of 8106265 via cif-deposit CGI script.	8106265.cif