Information card for entry 1517366

Structure parameters

• Formula: C100 H55.5 B Br2.5 F44 Mn N O P4
• Calculated formula: C100 H55.5 B Br2.5 F44 Mn N O P4
• Title of publication: Heterolytic cleavage of H2by bifunctional manganese(i) complexes: impact of ligand dynamics, electrophilicity, and base positioning
• Authors of publication: Hulley, Elliott B.; Helm, Monte L.; Bullock, R. Morris
• Journal of publication: Chem. Sci.
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 12
• Pages of publication: 4729
• a: 14.3935 ± 0.0009 Å
• b: 15.8738 ± 0.0014 Å
• c: 23.3799 ± 0.0017 Å
• α: 73.676 ± 0.003°
• β: 72.993 ± 0.003°
• γ: 82.991 ± 0.004°
• Cell volume: 4897.7 ± 0.6 ų
• Cell temperature: 140 K
• Ambient diffraction temperature: 140 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0917
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1754
• Weighted residual factors for all reflections included in the refinement: 0.1934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No