Information card for entry 1552146

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 ų
• 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 Fobs: No