Information card for entry 7000176

Structure parameters

• Formula: C15 H22 Cl Co N5 O2
• Calculated formula: C15 H22 Cl Co N5 O2
• SMILES: Cl[Co]123OC(=O)C(C)[N]1(Cn1c(cc(C)[n]21)C)Cn1c(cc(C)[n]31)C
• Title of publication: Corroborative cobalt and zinc model compounds of α-amino-β-carboxymuconic-ε-semialdehyde decarboxylase (ACMSD)
• Authors of publication: Gätjens, Jessica; Mullins, Christopher S.; Kampf, Jeff W.; Thuéry, Pierre; Pecoraro, Vincent L.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 1
• Pages of publication: 51 - 62
• a: 13.303 ± 0.002 Å
• b: 10.8182 ± 0.0016 Å
• c: 12.6257 ± 0.0019 Å
• α: 90°
• β: 104.526 ± 0.01°
• γ: 90°
• Cell volume: 1758.9 ± 0.5 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: 0.0636
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No