Information card for entry 4302573

Structure parameters

• Formula: C22 H29 B Mo N6 O3 S
• Calculated formula: C22 H29 B Mo N6 O3 S
• SMILES: [Mo]12(Sc3ccc(OC)cc3)(=O)(=O)[n]3n(c(cc3C)C)[BH](n3[n]1c(cc3C)C)n1[n]2c(cc1C)C
• 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: 10.993 ± 0.004 Å
• b: 12.151 ± 0.004 Å
• c: 9.892 ± 0.002 Å
• α: 96.21 ± 0.02°
• β: 104.05 ± 0.02°
• γ: 88.57 ± 0.03°
• Cell volume: 1274.3 ± 0.7 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1869
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections: 0.214
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No