Crystallography Open Database

Information card for entry 7055165

Preview

Coordinates	7055165.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H15 N2 O12 V
Calculated formula	C14 H15 N2 O12 V
SMILES	O.[OH2][V]123(OC(=O)c4[n]2c(C(=O)O1)ccc4)([O]=C(O3)c1nc(ccc1)C(=O)O)[OH2].O
Title of publication	Mimicking vanadium haloperoxidases: vanadium(iii)‒carboxylic acid complexes and their application in H2O2detection
Authors of publication	Feng, Xiao Dong; Zhang, Xiao Xi; Wang, Zhi Nan; Song, Jian; Xing, Yong Heng; Bai, Feng Ying
Journal of publication	New J. Chem.
Year of publication	2016
Journal volume	40
Journal issue	2
Pages of publication	1222
a	8.54 ± 0.002 Å
b	9.813 ± 0.003 Å
c	11.707 ± 0.003 Å
α	82.404 ± 0.004°
β	73.547 ± 0.004°
γ	68.028 ± 0.004°
Cell volume	872.2 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0835
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1371
Weighted residual factors for all reflections included in the refinement	0.1534
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
177888 (current)	2016-03-05	cif/ Updating files of 7055165, 7055166 Original log message: Adding full bibliography for 7055165--7055166.cif.	7055165.cif
170356	2015-11-17	cif/ Adding structures of 7055165, 7055166 via cif-deposit CGI script.	7055165.cif