Information card for entry 4319881

Structure parameters

• Formula: C18 H25 B Br3 Cl Mn N6
• Calculated formula: C18 H25 B Br3 Cl Mn N6
• SMILES: [BH]12n3cc(c(C(C)C)[n]3[Mn](Cl)([n]3c(C(C)C)c(Br)cn13)[n]1c(C(C)C)c(Br)cn21)Br
• 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: 10.781 ± 0.0004 Å
• b: 14.314 ± 0.0005 Å
• c: 15.768 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2433.31 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 36
• Hermann-Mauguin space group symbol: C c m 21
• Hall space group symbol: C 2c -2c
• Residual factor for all reflections: 0.0209
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for all reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.0484
• Goodness-of-fit parameter for all reflections: 1.044
• Goodness-of-fit parameter for significantly intense reflections: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No