Information card for entry 4340161

Structure parameters

• Formula: C26 H47 Mo2 N2 O S8
• Calculated formula: C26 H47 Mo2 N2 O S8
• SMILES: [Mo]1234([Mo]567([S]2C(=C([S]35)C)C)([S]4C(=C(S6)C)C)SC(=C(S7)C)C)(SC(=C(S1)C)C)=O.[N+](CC)(CC)(CC)CC.N#CC
• Title of publication: Analogue reaction systems of selenate reductase.
• Authors of publication: Wang, Jun-Jieh; Tessier, Christian; Holm, R. H.
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 7
• Pages of publication: 2979 - 2988
• a: 18.158 ± 0.002 Å
• b: 11.5817 ± 0.0014 Å
• c: 18.029 ± 0.002 Å
• α: 90°
• β: 104.997 ± 0.002°
• γ: 90°
• Cell volume: 3662.4 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• 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: 0.0408
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No