Information card for entry 4319882

Structure parameters

• Formula: C41 H62 B2 Br6 Cr N12
• Calculated formula: C41 H62 B2 Br6 Cr N12
• SMILES: [Cr]123([n]4n(cc(Br)c4C(C)C)[BH](n4[n]1cc(Br)c4C(C)C)n1[n]2c(c(Br)c1)C(C)C)[n]1n(cc(Br)c1C(C)C)[BH](n1[n]3c(c(Br)c1)C(C)C)n1nc(c(Br)c1)C(C)C.CCCCC
• 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: 10.126 ± 0.0008 Å
• b: 14.329 ± 0.0007 Å
• c: 20.877 ± 0.0018 Å
• α: 107.851 ± 0.005°
• β: 91.252 ± 0.004°
• γ: 109.921 ± 0.004°
• Cell volume: 2683.7 ± 0.4 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: 0.1181
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.1526
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No