Information card for entry 4125467

Structure parameters

• Formula: C79 H82 B F24 Mo N3 O P2
• Calculated formula: C79 H82 B F24 Mo N3 O P2
• Title of publication: Ammonia Oxidation by Abstraction of Three Hydrogen Atoms from a Mo-NH3 Complex.
• Authors of publication: Bhattacharya, Papri; Heiden, Zachariah M.; Wiedner, Eric S.; Raugei, Simone; Piro, Nicholas A.; Kassel, W. Scott; Bullock, R. Morris; Mock, Michael T.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 8
• Pages of publication: 2916 - 2919
• a: 18.6539 ± 0.0004 Å
• b: 20.3751 ± 0.0004 Å
• c: 20.911 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7947.7 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No