Crystallography Open Database

Information card for entry 7215156

Preview

Coordinates	7215156.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H52 N16 O14 V2
Calculated formula	C40 H52 N16 O14 V2
SMILES	[n]12[V]345([n]6n(c1nc(nc2n1[n]4c(cc1C)C)N(CC)CC)c(cc6C)C)([O]=C1C(O5)=[O][V]245([n]6c(nc(nc6n6[n]4c(cc6C)C)N(CC)CC)n4[n]2c(cc4C)C)(O1)OC(=O)C(=O)O5)OC(=O)C(=O)O3.O.O
Title of publication	Bromoperoxidase mimic as catalysts for oxidative bromination—synthesis, structures and properties of the diversified oxidation state of vanadium(iii, iv and v) complexes with pincer N-heterocycle ligands
Authors of publication	Chen, Chen; Sun, Qiao; Ren, Dong-Xue; Zhang, Rui; Bai, Feng-Ying; Xing, Yong-Heng; Shi, Zhan
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	27
Pages of publication	5561
a	9.3562 ± 0.001 Å
b	11.9681 ± 0.0012 Å
c	11.9868 ± 0.0012 Å
α	60.215 ± 0.002°
β	84.303 ± 0.002°
γ	81.998 ± 0.002°
Cell volume	1152.9 ± 0.2 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	0.0737
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.124
Weighted residual factors for all reflections included in the refinement	0.1332
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
180482 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/51.	7215156.cif
111350	2014-04-21	cif/ Adding structures of 7215154, 7215155, 7215156, 7215157, 7215158 via cif-deposit CGI script.	7215156.cif