Information card for entry 4302574

Structure parameters

• Formula: C22 H29 B Mo N6 O2 S
• Calculated formula: C22 H29 B Mo N6 O2 S
• SMILES: [Mo]12(Sc3ccc(cc3)C)([n]3n(c(cc3C)C)[BH](n3[n]1c(cc3C)C)n1c(cc([n]21)C)C)(=O)=O
• 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: 18.772 ± 0.013 Å
• b: 8.136 ± 0.006 Å
• c: 18.494 ± 0.013 Å
• α: 90°
• β: 117.723 ± 0.009°
• γ: 90°
• Cell volume: 2500 ± 3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 7
• 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: 0.1519
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for all reflections: 0.2178
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.2178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.198
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No