Information card for entry 4120277

Structure parameters

• Chemical name: endo-(P2N2H)MnH(CO)(bppm)[BArF]
• Formula: C98.15 H63.96 B Cl4.34 F48 Mn N2 O P4
• Calculated formula: C98.1539 H63.9638 B Cl4.345 F48 Mn N2 O P4
• Title of publication: Rapid, Reversible Heterolytic Cleavage of Bound H2
• Authors of publication: Elliott B. Hulley; Kevin D. Welch; Aaron M. Appel; Daniel L. DuBois; R. Morris Bullock
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 11736 - 11739
• a: 16.3703 ± 0.0004 Å
• b: 15.5253 ± 0.0004 Å
• c: 41.776 ± 0.001 Å
• α: 90°
• β: 100.801 ± 0.001°
• γ: 90°
• Cell volume: 10429.4 ± 0.4 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.096
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.1764
• Weighted residual factors for all reflections included in the refinement: 0.1866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes