Information card for entry 4300096

Structure parameters

• Common name: Na[Co(PyPepSo2)2].2CH3OH.H2O
• Formula: C26 H26 Co N4 Na O9 S2
• Calculated formula: C26 H26 Co N4 Na O9 S2
• SMILES: [Co]1234(S(=O)(=O)c5ccccc5N1C(=O)c1[n]2cccc1)S(=O)(=O)c1ccccc1N3C(=O)c1[n]4cccc1.OC.OC.O.[Na+]
• Title of publication: Co(III) Complexes with Coordinated Carboxamido Nitrogens and Thiolato Sulfurs as Models for Co-Containing Nitrile Hydratase and Their Conversion to the Corresponding Sulfinato Species
• Authors of publication: Laurie A. Tyler; Juan C. Noveron; Marilyn M. Olmstead; Pradip K. Mascharak
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 357 - 362
• a: 15.05 ± 0.003 Å
• b: 11.333 ± 0.002 Å
• c: 16.478 ± 0.003 Å
• α: 90°
• β: 97.06 ± 0.02°
• γ: 90°
• Cell volume: 2789.2 ± 0.9 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.0604
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No