Information card for entry 4300094

Structure parameters

• Common name: (Me4N)[Co(PyPePS)2].0.5H2O
• Formula: C28 H29 Co N5 O2.5 S2
• Calculated formula: C28 H29 Co N5 O2.5 S2
• SMILES: [Co]1234(Sc5c(N2C(=O)c2[n]1cccc2)cccc5)Sc1c(N4C(=O)c2[n]3cccc2)cccc1.[N+](C)(C)(C)C.O
• 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: 17.442 ± 0.004 Å
• b: 11.375 ± 0.002 Å
• c: 28.162 ± 0.006 Å
• α: 90°
• β: 93.54 ± 0.03°
• γ: 90°
• Cell volume: 5577 ± 2 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.115
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No