Information card for entry 4306903

Structure parameters

• Formula: C22 H28 B Mo N6 O2 S
• Calculated formula: C22 H28 B Mo N6 O2 S
• SMILES: [Mo]123(Sc4ccccc4CO1)(=O)[n]1n([BH](n4[n]2c(cc4C)C)n2[n]3c(cc2C)C)c(cc1C)C
• Title of publication: Sulfur K-edge Spectroscopic Investigation of Second Coordination Sphere Effects in Oxomolybdenum-Thiolates: Relationship to Molybdenum-Cysteine Covalency and Electron Transfer in Sulfite Oxidase
• Authors of publication: Katrina Peariso; Matthew E. Helton; Eileen N. Duesler; Susan E. Shadle; Martin L. Kirk
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 1259 - 1267
• a: 10.734 ± 0.002 Å
• b: 29.802 ± 0.003 Å
• c: 8.411 ± 0.002 Å
• α: 90°
• β: 109.964 ± 0.01°
• γ: 90°
• Cell volume: 2528.9 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0577
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No