Information card for entry 4317417

Structure parameters

• Formula: C13 H19 Co N3 S2
• Calculated formula: C13 H19 Co N3 S2
• SMILES: [Co]12([n]3ccccc3CC[N]1(C)CC(S2)(C)C)N=C=S
• Title of publication: New Monomeric Cobalt(II) and Zinc(II) Complexes of a Mixed N,S(alkylthiolate) Ligand: Model Complexes of (His)(His)(Cys) Metalloprotein Active Sites
• Authors of publication: SeChin Chang; Vivek V. Karambelkar; Roger D. Sommer; Arnold L. Rheingold; David P. Goldberg
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 239 - 248
• a: 7.8132 ± 0.0018 Å
• b: 14.733 ± 0.003 Å
• c: 14.012 ± 0.004 Å
• α: 90°
• β: 102.072 ± 0.006°
• γ: 90°
• Cell volume: 1577.3 ± 0.7 ų
• Cell temperature: 176 ± 2 K
• Ambient diffraction temperature: 176 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No