Crystallography Open Database

Information card for entry 7228831

Preview

Coordinates	7228831.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C48 H114 Co3 N8 O33 V10
Calculated formula	C48 H114 Co3 N8 O33 V10
SMILES	[Co]1234([OH2])[O]5[Co]6789[O]=C(C)O[Co]%10%11%12%13[O]6[V]6(=O)O[V](O7)(=O)O[V]5(=O)O[V](O[V](O1)(=O)O[V]([O]29%10)(=O)O[V](O3)(=O)O[V](O%11)(=O)O[V](O[V]([O]4%13)(=O)O6)(O%12)=O)(O8)=O.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.N#CC.N#CC.N#CC
Title of publication	A highly-flexible cyclic-decavanadate ligand for interconversion of dinuclear- and trinuclear-cobalt(ii) and manganese(ii) cores
Authors of publication	Maruyama, Tatsuya; Kikukawa, Yuji; Sakiyama, Hiroshi; Katayama, Misaki; Inada, Yasuhiro; Hayashi, Yoshihito
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	60
Pages of publication	37666
a	15.8703 ± 0.0009 Å
b	26.0327 ± 0.0014 Å
c	19.7604 ± 0.0011 Å
α	90°
β	92.1531 ± 0.0018°
γ	90°
Cell volume	8158.2 ± 0.8 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0454
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.1036
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7228831.cif
199456	2017-08-02	cif/ Adding structures of 7228831 via cif-deposit CGI script.	7228831.cif