Information card for entry 7016669

Structure parameters

• Formula: C43 H43 Cl N4 Ni O7
• Calculated formula: C43 H43 Cl N4 Ni O7
• SMILES: c1cccc2C[N]34Cc5cccc[n]5[Ni]54([n]12)([n]1c(C3)cccc1c1ccccc1)[O]=C(c1ccccc1)C=C(c1ccccc1)O5.CCOCC.[O-]Cl(=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: 16.0204 ± 0.0003 Å
• b: 19.2924 ± 0.0006 Å
• c: 25.0918 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7755.2 ± 0.4 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.1242
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No