Information card for entry 4302575

Structure parameters

• Formula: C30 H38 B Mo N7 O3 S
• Calculated formula: C30 H38 B Mo N7 O3 S
• SMILES: [Mo]12(=O)(=O)([n]3n([BH](n4[n]1c(cc4C)C)n1[n]2c(cc1C)C)c(cc3C)C)Sc1ccc(NC(=O)C)cc1.c1cc(ccc1)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: 12.4168 ± 0.0017 Å
• b: 13.7887 ± 0.0018 Å
• c: 10.5214 ± 0.0015 Å
• α: 96.732 ± 0.011°
• β: 113.826 ± 0.01°
• γ: 81.333 ± 0.011°
• Cell volume: 1625.9 ± 0.4 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: 0.0374
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for all reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0652
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9906
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No