Information card for entry 4129260

Structure parameters

• Formula: C56 H64 B Mo N P2
• Calculated formula: C56 H64 B Mo N P2
• Title of publication: Molybdenum catalyzed ammonia borane dehydrogenation: oxidation state specific mechanisms.
• Authors of publication: Buss, Joshua A.; Edouard, Guy A.; Cheng, Christine; Shi, Jade; Agapie, Theodor
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 32
• Pages of publication: 11272 - 11275
• a: 12.7883 ± 0.0006 Å
• b: 16.1757 ± 0.0007 Å
• c: 23.2443 ± 0.001 Å
• α: 90°
• β: 101.25 ± 0.002°
• γ: 90°
• Cell volume: 4715.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 6
• 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: 0.1259
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.1418
• Weighted residual factors for all reflections included in the refinement: 0.1777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No