Crystallography Open Database

Information card for entry 8107091

Preview

Coordinates	8107091.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H13 Cr N2 O9
Calculated formula	C11 H13 Cr N2 O9
SMILES	[Cr]123(OC(=O)C[N]2(Cc2cc(N(=O)=O)ccc2O3)CC(=O)O1)([OH2])[OH2]
Title of publication	The crystal structure of diaqua-(N-(2-hydroxy-5-nitrobenzyl)iminodiacetato-κ4-N,O,O′,O′′)chromium(III) based on synchrotron data, C11H13CrN2O9
Authors of publication	Xie, Ling; Feng, Sisi; Lu, Liping; Zhu, Miaoli
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	4
Pages of publication	1047 - 1049
a	6.774 ± 0.0014 Å
b	12.309 ± 0.003 Å
c	32.776 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	2732.9 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0337
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0843
Weighted residual factors for all reflections included in the refinement	0.0867
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.72 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
282737 (current)	2023-04-19	cif/ Adding structures of 8107091 via cif-deposit CGI script.	8107091.cif