Information card for entry 4300095

Structure parameters

• Common name: (Me4N)[Co(PyPePRS)2].CH3CN
• Formula: C26 H39 Co N6 O2 S2
• Calculated formula: C26 H39 Co N6 O2 S2
• SMILES: [Co]1234(SC(C)(C)CN1C(=O)c1[n]2cccc1)SC(C)(C)CN3C(=O)c1[n]4cccc1.[N+](C)(C)(C)C.N#CC
• 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: 21.51 ± 0.004 Å
• b: 13.485 ± 0.002 Å
• c: 10.0512 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2915.5 ± 0.8 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No