Information card for entry 4321373

Structure parameters

• Formula: C35 H24 Cu N6 O3
• Calculated formula: C35 H24 Cu N6 O3
• SMILES: [Cu]123([n]4ccccc4N=C4c5ccccc5C(N14)=Nc1cccc[n]21)OC1=C(c2ccccc2)Oc2c(C1=[O]3)cccc2.CC#N
• Title of publication: Preparation and Oxygenation of (Flavonolato)copper Isoindoline Complexes with Relevance to Quercetin Dioxygenase
• Authors of publication: Éva Balogh-Hergovich; József Kaizer; Gábor Speier; Gottfried Huttner; Albrecht Jacobi
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 4224 - 4229
• a: 8.888 ± 0.002 Å
• b: 19.169 ± 0.007 Å
• c: 33.614 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5727 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1718
• Residual factor for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections: 0.1842
• Weighted residual factors for significantly intense reflections: 0.1495
• Goodness-of-fit parameter for all reflections: 1.238
• Goodness-of-fit parameter for significantly intense reflections: 1.427
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No