Information card for entry 4314366

Structure parameters

• Formula: C20 H25 Mo N4 O S3
• Calculated formula: C20 H25 Mo N4 O S3
• SMILES: [Mo]123(SC(C(n4[n]2c(cc4C)C)n2[n]3c(cc2C)C)(C)C)(Sc2ccccc2S1)=O
• 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: 15.016 ± 0.005 Å
• b: 15.029 ± 0.008 Å
• c: 19.858 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4481 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.109
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for all reflections: 0.1606
• Weighted residual factors for significantly intense reflections: 0.1155
• Goodness-of-fit parameter for all reflections: 1.037
• Goodness-of-fit parameter for significantly intense reflections: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No