Crystallography Open Database

Information card for entry 7240093

Preview

Coordinates	7240093.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H70 B2 O6 S5 V
Calculated formula	C58 H69.124 B2 O6 S5 V
Title of publication	Detailed magnetic analysis and successful deep-neural-network-based conformational prediction for [VO(dmso)5][BPh4]2
Authors of publication	Sakiyama, Hiroshi; Abiko, Takaaki; Yoshida, Kosuke; Shomura, Kaoru; Mitsuhashi, Ryoji; Koyama, Yoshiki; Mikuriya, Masahiro; Koikawa, Masayuki; Mitsumi, Minoru
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	16
Pages of publication	9678 - 9685
a	11.7605 ± 0.0007 Å
b	12.7062 ± 0.0008 Å
c	37.334 ± 0.002 Å
α	90°
β	91.06 ± 0.001°
γ	90°
Cell volume	5577.9 ± 0.6 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	6
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	0.0833
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.1136
Weighted residual factors for all reflections included in the refinement	0.1289
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
258064 (current)	2020-10-06	cif/ Updating files of 7240093 Original log message: Adding full bibliography for 7240093.cif.	7240093.cif
249177	2020-03-07	cif/ Adding structures of 7240093 via cif-deposit CGI script.	7240093.cif