Crystallography Open Database

Information card for entry 1556332

Preview

Coordinates	1556332.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Compound 13
Formula	C42 H52 Cl2 N4 O3 V
Calculated formula	C42 H52 Cl2 N4 O3 V
SMILES	[V](Oc1c(cccc1)/C=[NH+]/c1c(cccc1C(C)C)C(C)C)(Oc1c(cccc1)/C=[NH+]/c1c(cccc1C(C)C)C(C)C)(Cl)(Cl)=O.N#CC.N#CC
Title of publication	Vanadium(iii) phenoxyimine complexes for ethylene or ε-caprolactone polymerization: mononuclear versus binuclear pre-catalysts
Authors of publication	Clowes, Lucy; Walton, Mark; Redshaw, Carl; Chao, Yimin; Walton, Alex; Elo, Pertti; Sumerin, Victor; Hughes, David L.
Journal of publication	Catal. Sci. Technol.
Year of publication	2013
Journal volume	3
Journal issue	1
Pages of publication	152
a	11.0873 ± 0.0005 Å
b	17.9157 ± 0.0008 Å
c	20.6832 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	4108.4 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P 21 n b
Hall space group symbol	P -2bc 2a
Residual factor for all reflections	0.0776
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.0899
Weighted residual factors for all reflections included in the refinement	0.0978
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
244216 (current)	2019-11-28	cif/ Adding structures of 1556329, 1556330, 1556331, 1556332 via cif-deposit CGI script.	1556332.cif