Crystallography Open Database

Information card for entry 1557751

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Structure parameters

Formula	C66 H94 N7 O18 V7
Calculated formula	C66 H94 N7 O18 V7
SMILES	[V]1(OC2CCC(CC2)C(C)(C)C)(=O)[O]2[V]34(=O)(O[V]52(=O)O[V]26(=O)(O[V]7([O]1[V]1(O7)(=O)(O[V](O3)(O2)=O)[n]2ccc(cc2c2[n]1ccc(c2)C(C)(C)C)C(C)(C)C)(O5)=O)[n]1ccc(cc1c1[n]6ccc(c1)C(C)(C)C)C(C)(C)C)[n]1ccc(cc1c1[n]4ccc(c1)C(C)(C)C)C(C)(C)C.N#CC
Title of publication	Tris(4,4'-di-<i>tert</i>-butyl-2,2'-bipyridine)(<i>trans</i>-4-<i>tert</i>-butylcyclohexanolato)deca-μ-oxido-heptaoxidoheptavanadium acetonitrile monosolvate including another unknown solvent molecule
Authors of publication	Kodama, Shintaro; Kondo, Shota; Nomoto, Akihiro; Ogawa, Akiya
Journal of publication	IUCrData
Year of publication	2020
Journal volume	5
Journal issue	4
Pages of publication	x200449
a	14.6285 ± 0.0004 Å
b	29.9816 ± 0.0007 Å
c	20.5191 ± 0.0005 Å
α	90°
β	94.548 ± 0.007°
γ	90°
Cell volume	8971 ± 0.4 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 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	0.0956
Residual factor for significantly intense reflections	0.0738
Weighted residual factors for significantly intense reflections	0.1891
Weighted residual factors for all reflections included in the refinement	0.2017
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
250494 (current)	2020-04-08	cif/ hkl/ Adding structures of 1557751 via cif-deposit CGI script.	1557751.cif 1557751.hkl