Information card for entry 4307815

Structure parameters

• Formula: C12 H19 Cu N3 O4
• Calculated formula: C12 H19 Cu N3 O4
• SMILES: [Cu]12(Oc3c(O1)cc(N(=O)=O)cc3)[N](CC[N]2(C)C)(C)C
• Title of publication: New Functional Model Complexes of Intradiol-Cleaving Catechol Dioxygenases: Properties and Reactivity of CuII(L)(O2Ncat)
• Authors of publication: József Kaizer; Zoltán Zsigmond; Ildikó Ganszky; Gábor Speier; Michel Giorgi; Marius Réglier
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 4660 - 4666
• a: 8.4292 ± 0.0006 Å
• b: 11.9941 ± 0.0009 Å
• c: 15.952 ± 0.001 Å
• α: 90°
• β: 115.337 ± 0.005°
• γ: 90°
• Cell volume: 1457.62 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0764
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1892
• Weighted residual factors for all reflections included in the refinement: 0.2101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.23
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No