Crystallography Open Database

Information card for entry 7027205

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Structure parameters

Formula	C18 H12 N3 O3 V
Calculated formula	C18 H12 N3 O3 V
SMILES	[V]12(Oc3ccccc3c3[n]1c(c1n3cccc1)c1[n]2cccc1)(=O)=O
Title of publication	Vanadium(V) complexes based on a bis(pyridine)-imine ligand (HL); synthesis and crystal structure of a dioxovanadium(V) complex involving a ligand cyclisation
Authors of publication	Ligtenbarg, Alette G. J.; Spek, Anthony L.; Hage, Ronald; Feringa, Ben L.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	5
Pages of publication	659
a	7.0787 ± 0.0016 Å
b	16.833 ± 0.005 Å
c	13.573 ± 0.005 Å
α	90°
β	115.21 ± 0.02°
γ	90°
Cell volume	1463.3 ± 0.8 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0992
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.1237
Weighted residual factors for all reflections included in the refinement	0.1415
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
301848 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure.	7027205.cif
179978	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/72.	7027205.cif
95150	2014-01-28	cif/ Adding structures of 7027205 via cif-deposit CGI script.	7027205.cif