Information card for entry 4317416

Structure parameters

• Formula: C12 H19 Br Co N2 S
• Calculated formula: C12 H19 Br Co N2 S
• SMILES: [Co]12(Br)[n]3ccccc3CC[N]1(C)CC(S2)(C)C
• 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: 8.1867 ± 0.0007 Å
• b: 14.9939 ± 0.0013 Å
• c: 11.9478 ± 0.001 Å
• α: 90°
• β: 91.096 ± 0.002°
• γ: 90°
• Cell volume: 1466.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0542
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No