Crystallography Open Database

Information card for entry 1552145

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Coordinates	1552145.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(n-Bu3NH)2[V(C6Br4O2)3]
Chemical name	tris(tetrabromocatecholato)vanadate(IV) bis-tri-n-butylammonium
Formula	C42 H56 Br12 N2 O6 V
Calculated formula	C42 H56 Br12 N2 O6 V
Title of publication	Nuclear-spin-pattern control of electron-spin dynamics in a series of V(iv) complexes
Authors of publication	Jackson, Cassidy E.; Lin, Chun-Yi; Johnson, Spencer H.; van Tol, Johan; Zadrozny, Joseph M.
Journal of publication	Chemical Science
Year of publication	2019
a	12.039 ± 0.005 Å
b	12.432 ± 0.006 Å
c	37.11 ± 0.02 Å
α	83.93 ± 0.03°
β	89.04 ± 0.02°
γ	84.219 ± 0.019°
Cell volume	5495 ± 5 Å³
Cell temperature	145 ± 2 K
Ambient diffraction temperature	145.03 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	0.0829
Residual factor for significantly intense reflections	0.0653
Weighted residual factors for significantly intense reflections	0.1622
Weighted residual factors for all reflections included in the refinement	0.1685
Goodness-of-fit parameter for all reflections included in the refinement	1.154
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71076 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
217404 (current)	2019-08-06	cif/ Adding structures of 1552144, 1552145, 1552146 via cif-deposit CGI script.	1552145.cif