Crystallography Open Database

Information card for entry 1565977

Preview

Coordinates	1565977.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H117 F2 N3 O32 V12
Calculated formula	C52 H117 F2 N3 O32 V12
SMILES	C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC.[F]12[V]345([O]6[V]7([O](C(C)(C)C)O7)(=O)[O]7[V]81(O3)(=O)O[V]12(O4)(=O)[O]2[V]34([O]5[V]56(=O)[O]4[V]469([F]%10[V]%11(O5)(O[V]57([O]8[V]78([O]1[V]2(=O)([O]34)[O]7[V]%10([O]58)(O6)(=O)O%11)=O)=O)(O9)=O)=O)=O)=O
Title of publication	Synthesis and oxidation catalysis of a difluoride-incorporated polyoxovanadate and isolation of active vanadium alkylperoxo species
Authors of publication	Kikukawa, Yuji; Sakamoto, Yui; Hirasawa, Hikari; Kurimoto, Yushi; Iwai, Hiroya; Hayashi, Yoshihito
Journal of publication	Catalysis Science & Technology
Year of publication	2022
Journal volume	12
Journal issue	8
Pages of publication	2438 - 2445
a	17.199 ± 0.0004 Å
b	21.6914 ± 0.0005 Å
c	54.059 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	20167.8 ± 0.8 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.1321
Residual factor for significantly intense reflections	0.0905
Weighted residual factors for significantly intense reflections	0.2017
Weighted residual factors for all reflections included in the refinement	0.2254
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
274936 (current)	2022-05-05	cif/ Updating files of 1565975, 1565976, 1565977 Original log message: Adding full bibliography for 1565975--1565977.cif.	1565977.cif
272023	2022-01-14	cif/ Adding structures of 1565975, 1565976, 1565977 via cif-deposit CGI script.	1565977.cif