Information card for entry 4300097

Structure parameters

• Common name: Na[Co(PyPePRSO2)2].H2O.CH3OH
• Formula: C21 H30 Co N4 Na O8 S2
• Calculated formula: C21 H30 Co N4 Na O8 S2
• SMILES: c1cccc2C(N3[Co]45([n]12)([n]1ccccc1C(N4CC(C)(C)S5(=O)=O)=O)S(=O)(C(C)(C3)C)=O)=O.[Na+].O.OC
• 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: 9.7489 ± 0.0011 Å
• b: 13.1151 ± 0.0013 Å
• c: 20.998 ± 0.003 Å
• α: 90°
• β: 100.481 ± 0.011°
• γ: 90°
• Cell volume: 2640 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.103
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No