Information card for entry 7016672

Structure parameters

• Formula: C37 H31 Cl Co N4 O6
• Calculated formula: C37 H31 Cl Co N4 O6
• SMILES: [Co]123(OC(=O)c4ccccc4)[n]4ccccc4C[N]1(Cc1[n]2c(ccc1)c1ccccc1)Cc1[n]3c(ccc1)c1ccccc1.Cl(=O)(=O)(=O)[O-]
• Title of publication: Influence of water on the formation of O(2)-reactive divalent metal enolate complexes of relevance to acireductone dioxygenases.
• Authors of publication: Grubel, Katarzyna; Ingle, Gajendrasingh K.; Fuller, Amy L.; Arif, Atta M.; Berreau, Lisa M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 40
• Pages of publication: 10609 - 10620
• a: 11.0736 ± 0.0002 Å
• b: 24.5657 ± 0.0005 Å
• c: 12.1864 ± 0.0001 Å
• α: 90°
• β: 100.81 ± 0.001°
• γ: 90°
• Cell volume: 3256.25 ± 0.09 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0675
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No