Information card for entry 4309203

Structure parameters

• Formula: C14 H20 Cl Co N5 O2
• Calculated formula: C14 H20 Cl Co N5 O2
• SMILES: Cl[Co]123[N](CC(=O)O3)(Cn3[n]1c(cc3C)C)Cn1[n]2c(cc1C)C
• Title of publication: Corroborative Models of the Cobalt(II) Inhibited Fe/Mn Superoxide Dismutases
• Authors of publication: Marciela Scarpellini; Amy J. Wu; Jeff W. Kampf; Vincent L. Pecoraro
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 5001 - 5010
• a: 13.1603 ± 0.0015 Å
• b: 10.7582 ± 0.0012 Å
• c: 12.1671 ± 0.0013 Å
• α: 90°
• β: 106.556 ± 0.002°
• γ: 90°
• Cell volume: 1651.2 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• 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: 0.044
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No