Information card for entry 7016670

Structure parameters

• Formula: C27 H29 Cl2 N5 Ni O9
• Calculated formula: C27 H29 Cl2 N5 Ni O9
• SMILES: [Ni]123([OH]C)([n]4ccccc4C[N]1(Cc1[n]2cccc1)Cc1[n]3c(ccc1)c1ccccc1)[N]#CC.Cl(=O)(=O)(=O)[O-].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: 9.8884 ± 0.0002 Å
• b: 10.8891 ± 0.0002 Å
• c: 28.1201 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3027.85 ± 0.09 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1016
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1377
• Weighted residual factors for all reflections included in the refinement: 0.1667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No