Crystallography Open Database

Information card for entry 8105891

Preview

Coordinates	8105891.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 Cd I2 N10
Calculated formula	C22 H22 Cd I2 N10
SMILES	I[Cd](I)([n]1ccn(c1C)Cn1nnc2c1cccc2)[n]1ccn(c1C)Cn1nnc2c1cccc2
Title of publication	Crystal structure of Bis{1-[(benzotriazol-1-yl)methyl]-1-H-1,3-(2-methyl-imidazol)}diiodidocadmium(II), [Cd(C11H11N5)2I2], C22H22N10I2Cd
Authors of publication	Yang, Hai-Yan; He, Fang; Zhao, Yao-Min; Li, Hui; Wang, Hong-Fang; Li, Ying-Hua
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	234
Journal issue	5
Pages of publication	919 - 921
a	10.5476 ± 0.0008 Å
b	11.1759 ± 0.0009 Å
c	12.7735 ± 0.001 Å
α	103.372 ± 0.007°
β	105.811 ± 0.007°
γ	100.27 ± 0.006°
Cell volume	1361.8 ± 0.2 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0465
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.06
Weighted residual factors for all reflections included in the refinement	0.0661
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
278584 (current)	2022-10-14	cif/ Adding structures of 8105891 via cif-deposit CGI script.	8105891.cif