Information card for entry 4129261

Structure parameters

• Formula: C58 H71 B Mo O P2
• Calculated formula: C58 H71 B Mo O P2
• SMILES: [MoH3]1234567[P](c8c([c]92[cH]7[cH]6[c]5([cH]4[cH]39)c2c([P]1(C(C)C)C(C)C)cccc2)cccc8)(C(C)C)C(C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1
• 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: 11.1314 ± 0.0005 Å
• b: 17.1403 ± 0.0008 Å
• c: 26.9594 ± 0.0012 Å
• α: 90°
• β: 94.544 ± 0.002°
• γ: 90°
• Cell volume: 5127.6 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0726
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No