Information card for entry 4302578

Structure parameters

• Formula: C31 H44 B Mo N6 O3 P S
• Calculated formula: C31 H44 B Mo N6 O3 P S
• SMILES: [Mo]12(Sc3ccc(OC)cc3)(=O)([n]3n(c(cc3C)C)[BH](n3[n]1c(cc3C)C)n1[n]2c(C)cc1C)[O]=P(C)(C)C.c1ccccc1
• Title of publication: Substituent Effect on Oxygen Atom Transfer Reactivity from Oxomolybdenum Centers: Synthesis, Structure, Electrochemistry, and Mechanism
• Authors of publication: Partha Basu; Victor N. Nemykin; Raghvendra S. Sengar
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 6303 - 6313
• a: 11.991 ± 0.002 Å
• b: 10.675 ± 0.002 Å
• c: 28.378 ± 0.006 Å
• α: 90°
• β: 94.47 ± 0.03°
• γ: 90°
• Cell volume: 3621.4 ± 1.2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 8
• 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: 0.2031
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections: 0.2449
• Weighted residual factors for significantly intense reflections: 0.1651
• Weighted residual factors for all reflections included in the refinement: 0.1551
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No