Crystallography Open Database

Information card for entry 1556330

Preview

Structure parameters

Common name	Compound L5
Formula	C44 H56 N2 O2
Calculated formula	C44 H56 N2 O2
SMILES	c1(c(cc(cc1C(C)(C)C)C(C)(C)C)/C=N/c1c(CCc2c(cccc2)/N=C/c2c(c(cc(c2)C(C)(C)C)C(C)(C)C)O)cccc1)O
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	9.6297 ± 0.0003 Å
b	12.1792 ± 0.0004 Å
c	16.2276 ± 0.0006 Å
α	90°
β	100.851 ± 0.004°
γ	90°
Cell volume	1869.18 ± 0.11 Å³
Cell temperature	140 ± 1 K
Ambient diffraction temperature	140 ± 1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.1056
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.0835
Weighted residual factors for all reflections included in the refinement	0.0958
Goodness-of-fit parameter for all reflections included in the refinement	0.926
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1556330.cif
244216	2019-11-28	cif/ Adding structures of 1556329, 1556330, 1556331, 1556332 via cif-deposit CGI script.	1556330.cif