Information card for entry 4066825

Structure parameters

• Formula: C88 H63.5 B F24.5 Mn N O P4
• Calculated formula: C85 H61 B F24 Mn N O P4
• SMILES: [Mn]12([P](c3ccccc3)(c3ccccc3)CN(C)C[P]1(c1ccccc1)c1ccccc1)([P](C[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#[O].[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Synthesis, Structures, and Reactions of Manganese Complexes Containing Diphosphine Ligands with Pendant Amines
• Authors of publication: Welch, Kevin D.; Dougherty, William G.; Kassel, W. Scott; DuBois, Daniel L.; Bullock, R. Morris
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 20
• Pages of publication: 4532
• a: 16.8661 ± 0.0007 Å
• b: 22.756 ± 0.0009 Å
• c: 24.8001 ± 0.001 Å
• α: 64.656 ± 0.001°
• β: 89.588 ± 0.001°
• γ: 80.394 ± 0.001°
• Cell volume: 8459.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1363
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No