Information card for entry 7000177

Structure parameters

• Formula: C23 H40 Cl Co N5 O3
• Calculated formula: C23 H40 Cl Co N5 O3
• SMILES: Cl[Co]123[N](CC(=O)O3)(Cn3[n]1c(cc3C(C)C)C(C)C)Cn1[n]2c(cc1C(C)C)C(C)C.OC
• 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: 13.2282 ± 0.0012 Å
• b: 13.5079 ± 0.0011 Å
• c: 15.4267 ± 0.0014 Å
• α: 90°
• β: 90.426 ± 0.006°
• γ: 90°
• Cell volume: 2756.4 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0766
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No