Crystallography Open Database

Information card for entry 1512481

Preview

Coordinates	1512481.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H72 N4 O16 S2 V2
Calculated formula	C42 H72 N4 O16 S2 V2
SMILES	[V]12(=O)([OH]C)(OS(=O)(=O)O[V]3(=O)([OH]C)(OS(=O)(=O)O1)[n]1ccc(cc1c1[n]3ccc(c1)C(C)(C)C)C(C)(C)C)[n]1ccc(cc1c1[n]2ccc(c1)C(C)(C)C)C(C)(C)C.OC.OC.OC.OC
Title of publication	New sulfate-bridged dinuclear oxidovanadium complexes
Authors of publication	Evgenia S. Bazhinaa; Marina E. Nikiforova; Grigory G. Aleksandrov; Nikolay N. Efimov; Helena A. Ugolkova; Oleg M. Nikitin; Tatiana V. Magdesieva; Artem S. Bogomyakov; Vadim V. Minin; Aleksei A. Sidorov; Vladimir M. Novotortsev; Igor L. Eremenko
Journal of publication	Inorganica Chimica Acta
Year of publication	2012
Journal volume	392
Pages of publication	192 - 198
a	10.9943 ± 0.0007 Å
b	11.2068 ± 0.0007 Å
c	11.9861 ± 0.0008 Å
α	93.563 ± 0.001°
β	103.708 ± 0.001°
γ	116.386 ± 0.001°
Cell volume	1261.26 ± 0.14 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0482
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.1177
Weighted residual factors for all reflections included in the refinement	0.1254
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512481.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512481.cif
89410	2013-10-24	cif/ Adding structures of 1512481 via cif-deposit CGI script.	1512481.cif