Crystallography Open Database

Information card for entry 7215155

Preview

Coordinates	7215155.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H24 N10 O S2 V
Calculated formula	C19 H24 N10 O S2 V
SMILES	[V]12(=O)([n]3n(c(cc3C)C)c3[n]2c(n2c(cc(C)[n]12)C)nc(n3)N(CC)CC)(N=C=S)N=C=S
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	13.447 ± 0.003 Å
b	8.7943 ± 0.0018 Å
c	22.021 ± 0.004 Å
α	90°
β	105.599 ± 0.003°
γ	90°
Cell volume	2508.2 ± 0.9 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0946
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.1201
Weighted residual factors for all reflections included in the refinement	0.1401
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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.	7215155.cif
111350	2014-04-21	cif/ Adding structures of 7215154, 7215155, 7215156, 7215157, 7215158 via cif-deposit CGI script.	7215155.cif