Information card for entry 7000180

Structure parameters

• Formula: C19 H32 Co N8 O2
• Calculated formula: C19 H32 Co N8 O2
• SMILES: [Co]12(OC(=O)C)([n]3c(C[N]1(CCC)Cc1[n]2c([nH]c1C)CC)c([nH]c3CC)C)N=N#N
• 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: 10.4185 ± 0.0006 Å
• b: 14.8957 ± 0.0006 Å
• c: 14.6449 ± 0.0009 Å
• α: 90°
• β: 93.668 ± 0.003°
• γ: 90°
• Cell volume: 2268.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0289
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No