Crystallography Open Database

Information card for entry 7714265

Preview

Coordinates	7714265.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H34 N12 O12 V2
Calculated formula	C22 H34 N12 O12 V2
SMILES	[V]1(O[C@H]([C@H]2O[V](OC2=O)(=O)([n]2c[nH]cc2)([n]2c[nH]cc2)[n]2c[nH]cc2)C(=O)O1)(=O)([n]1c[nH]cc1)([n]1c[nH]cc1)[n]1c[nH]cc1.O.O.O.O
Title of publication	Protonated and deprotonated vanadyl imidazole tartrates for the mimics of the vanadium coordination in FeV-cofactor of V-nitrogenase
Authors of publication	Zhu, Shuang-Shuang; Xie, Zhenlang; Deng, Lan; Wang, Si-Yuan; Ni, Lubin; Zhou, Zhao-Hui
Journal of publication	Dalton Transactions
Year of publication	2023
a	10.1662 ± 0.0001 Å
b	13.6125 ± 0.0001 Å
c	12.8047 ± 0.0001 Å
α	90°
β	109.405 ± 0.001°
γ	90°
Cell volume	1671.35 ± 0.03 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.03
Residual factor for significantly intense reflections	0.0257
Weighted residual factors for significantly intense reflections	0.0662
Weighted residual factors for all reflections included in the refinement	0.0695
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
287066 (current)	2023-10-21	cif/ Adding structures of 7714262, 7714263, 7714264, 7714265 via cif-deposit CGI script.	7714265.cif