Crystallography Open Database

Information card for entry 1552146

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Structure parameters

Common name	(n-Bu3NH)2[V(4,5-Br2-C6H2O2)3]
Chemical name	tris(4,5-dibromo-catecholato)vanadate(IV) bis-tri-n-butylammonium
Formula	C42 H62 Br6 N2 O6 V
Calculated formula	C42 H62 Br6 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	10.725 ± 0.0006 Å
b	10.725 ± 0.0006 Å
c	42.298 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4865.4 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	119.76 K
Number of distinct elements	6
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0525
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.1459
Weighted residual factors for all reflections included in the refinement	0.15
Goodness-of-fit parameter for all reflections included in the refinement	1.148
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1552146.cif
217404	2019-08-06	cif/ Adding structures of 1552144, 1552145, 1552146 via cif-deposit CGI script.	1552146.cif