Information card for entry 4129257

Structure parameters

• Formula: C34 H40 F6 Mo O8 P2 S2
• Calculated formula: C34 H40 F6 Mo O8 P2 S2
• SMILES: [Mo]1234567([P](c8c([c]92[cH]7[cH]6[c]5([cH]4[cH]39)c2ccccc2[P]1(C(C)C)C(C)C)cccc8)(C(C)C)C(C)C)(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• 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: 12.7866 ± 0.0006 Å
• b: 16.4447 ± 0.0007 Å
• c: 17.5292 ± 0.0007 Å
• α: 90°
• β: 91.785 ± 0.002°
• γ: 90°
• Cell volume: 3684.1 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• 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: 0.0619
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No