Information card for entry 1552144

Structure parameters

• Common name: (n-Bu3NH)2[V(4-Br-C6H3O2)3]
• Chemical name: tris(4-bromocatecholato)vanadate(IV) bis-tri-n-butylammonium
• Formula: C42 H64 Br3 N2 O6 V
• Calculated formula: C42 H65 Br3 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: 14.609 ± 0.0013 Å
• b: 14.609 ± 0.0013 Å
• c: 21.144 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4512.6 ± 0.7 ų
• Cell temperature: 116 ± 2 K
• Ambient diffraction temperature: 116.62 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: 0.0566
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No