Information card for entry 4319883

Structure parameters

• Formula: C38.5 H56 B2 Br6 Cr N12
• Calculated formula: C38.5 H56 B2 Br6 Cr N12
• Title of publication: Variable Coordination Modes of Hydrotris(3-isopropyl-4-bromopyrazolyl)borate (Tp') in Fe(II), Mn(II), Cr(II), and Cr(III) Complexes: Formation of MTp'Cl (M = Fe and Mn), Structural Isomerism in CrTp'2, and the Observation of Tp'- as an Uncoordinated Anion
• Authors of publication: Tim J. Brunker; Tony Hascall; Andrew R. Cowley; Leigh H. Rees; Dermot O'Hare
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 3170 - 3176
• a: 12.982 ± 0.0008 Å
• b: 13.065 ± 0.0009 Å
• c: 15.927 ± 0.0007 Å
• α: 98.032 ± 0.004°
• β: 105.392 ± 0.003°
• γ: 101.759 ± 0.003°
• Cell volume: 2495.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0729
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No