Crystallography Open Database

Information card for entry 8107108

Preview

Coordinates	8107108.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H13 Cu N3 O6
Calculated formula	C19 H13 Cu N3 O6
SMILES	[Cu]12([n]3cccc4ccc5ccc[n]1c5c34)(OC(=O)c1c(O2)ccc(N(=O)=O)c1)[OH2]
Title of publication	Crystal structure of aqua-(5-nitrosalicylato-κ2 O,O′)-(1,10-phenanthroline-κ2 N,N′)copper(II), C19H13CuN3O6
Authors of publication	Tang, Zhiwei; Xie, Guixiang; Dong, Yan; Wen, Decai
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	4
Pages of publication	1087 - 1088
a	7.208 ± 0.003 Å
b	21.72 ± 0.008 Å
c	11.098 ± 0.005 Å
α	90°
β	99.085 ± 0.017°
γ	90°
Cell volume	1715.7 ± 1.2 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	0.0812
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.0934
Weighted residual factors for all reflections included in the refinement	0.1044
Goodness-of-fit parameter for all reflections included in the refinement	0.915
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
282776 (current)	2023-04-20	cif/ Adding structures of 8107108 via cif-deposit CGI script.	8107108.cif