Crystallography Open Database

Information card for entry 8106539

Preview

Coordinates	8106539.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H18 N6 Ni O7
Calculated formula	C27 H18 N6 Ni O7
SMILES	[Ni]123([n]4ccccc4c4[n]1cccc4)([n]1ccccc1c1[n]2cccc1)OC(=O)c1c(O3)c(N(=O)=O)cc(N(=O)=O)c1
Title of publication	Crystal structure of (bis(2,2′-bipyridine-κ 2 N,N′))-(3,5-dinitrosalicylato-κ 2 O,O′)nickel(II), C27H18N6NiO7
Authors of publication	Xie, Guixiang; Tang, Zhiwei; Dong, Yan; Wen, Decai
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	3
Pages of publication	367 - 369
a	8.0981 ± 0.0015 Å
b	21.66 ± 0.003 Å
c	14.17 ± 0.002 Å
α	90°
β	95.215 ± 0.004°
γ	90°
Cell volume	2475.2 ± 0.7 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0854
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.0855
Weighted residual factors for all reflections included in the refinement	0.0965
Goodness-of-fit parameter for all reflections included in the refinement	0.965
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
280515 (current)	2023-01-23	cif/ Adding structures of 8106539 via cif-deposit CGI script.	8106539.cif