Crystallography Open Database

Information card for entry 8106221

Preview

Coordinates	8106221.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H19 Cu N5 O7
Calculated formula	C14 H19 Cu N5 O7
SMILES	[Cu]12([n]3c(C(=N1=O)C)cccc3)([n]1c(C(=[N]2O)C)cccc1)[OH2].N(=O)(=O)[O-].O
Title of publication	Crystal structure of aqua(1-(2-pyridyl)ethanone oxime-κ2 N,N′)(1-(2-pyridyl)ethanone oximato-κ2 N,N′) nitrate monohydrate, C14H19N5O7Cu
Authors of publication	Zuo, Jian
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	4
Pages of publication	579 - 581
a	10.8164 ± 0.0015 Å
b	11.4831 ± 0.0017 Å
c	15.423 ± 0.002 Å
α	101.035 ± 0.003°
β	100.538 ± 0.002°
γ	101.708 ± 0.002°
Cell volume	1791.4 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 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	0.0696
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.0962
Weighted residual factors for all reflections included in the refinement	0.1131
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
279502 (current)	2022-11-23	cif/ Adding structures of 8106221 via cif-deposit CGI script.	8106221.cif