Information card for entry 4314367

Structure parameters

• Formula: C26.25 H31 Cl Mo N4 O S3
• Calculated formula: C26.5 H31 Cl Mo N4 O S3
• Title of publication: Synthesis and EPR Characterization of New Models for the One-Electron Reduced Molybdenum Site of Sulfite Oxidase
• Authors of publication: Katrina Peariso; Balwant S. Chohan; Carl J. Carrano; Martin L. Kirk
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 6194 - 6203
• a: 9.8063 ± 0.0004 Å
• b: 11.8974 ± 0.0004 Å
• c: 25.1859 ± 0.001 Å
• α: 90°
• β: 103.085 ± 0.002°
• γ: 90°
• Cell volume: 2862.13 ± 0.19 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.2353
• Residual factor for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections: 0.2475
• Weighted residual factors for significantly intense reflections: 0.2121
• Goodness-of-fit parameter for all reflections: 1.122
• Goodness-of-fit parameter for significantly intense reflections: 1.322
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No