Information card for entry 4129259

Structure parameters

• Formula: C30 H40 Mo N2 P2
• Calculated formula: C30 H40 Mo N2 P2
• SMILES: [Mo]1234567([P](c8ccccc8[c]82[cH]5[cH]4[c]3([cH]7[cH]68)c2c([P]1(C(C)C)C(C)C)cccc2)(C(C)C)C(C)C)[N]#N
• 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: 8.9892 ± 0.0003 Å
• b: 23.8655 ± 0.0007 Å
• c: 12.7797 ± 0.0004 Å
• α: 90°
• β: 94.7145 ± 0.0016°
• γ: 90°
• Cell volume: 2732.38 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0899
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No