Crystallography Open Database

Information card for entry 8107511

Preview

Coordinates	8107511.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H17 Cu N3 O5
Calculated formula	C23 H17 Cu N3 O5
SMILES	[Cu]123(OC(=O)c4[n]1c(ccc4)c1[n]2cccc1)OC(=O)c1[n]3c(c2ccccc2)ccc1.O
Title of publication	The crystal structure of [(2,2′-bipyridine-6-carboxylato-κ3 N,N,O)-(6-phenylpyridine-2-carboxylate-κ2 N,O)copper(II)] monohydrate, C23H17N3O5Cu
Authors of publication	Zeng-Bing, Zhao; Xue-Ping, Li; Shu-Cheng, Yang; Bing-Qi, Yang; Ze-Tao, Wang; Lan-Xing, Cheng; Xi-Shi, Tai
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	4
Pages of publication	615 - 617
a	11.4951 ± 0.0001 Å
b	8.6966 ± 0.0001 Å
c	21.1454 ± 0.0002 Å
α	90°
β	105.433 ± 0.001°
γ	90°
Cell volume	2037.65 ± 0.04 Å³
Cell temperature	294.1 ± 0.1 K
Ambient diffraction temperature	294.1 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0309
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0852
Weighted residual factors for all reflections included in the refinement	0.0862
Goodness-of-fit parameter for all reflections included in the refinement	0.994
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
286400 (current)	2023-09-19	cif/ Adding structures of 8107511 via cif-deposit CGI script.	8107511.cif