Information card for entry 4302577

Structure parameters

• Formula: C21 H26 B Mo N7 O4 S
• Calculated formula: C21 H26 B Mo N7 O4 S
• SMILES: [Mo]12([n]3n([BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)c(cc3C)C)(Sc1ccc(N(=O)=O)cc1)(=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: 11.898 ± 0.002 Å
• b: 16.203 ± 0.003 Å
• c: 12.887 ± 0.003 Å
• α: 90°
• β: 91.55 ± 0.03°
• γ: 90°
• Cell volume: 2483.5 ± 0.8 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: 0.183
• Residual factor for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections: 0.3454
• Weighted residual factors for significantly intense reflections: 0.2309
• Weighted residual factors for all reflections included in the refinement: 0.3454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0283
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No