Information card for entry 7035720

Structure parameters

• Formula: C42 H40 Cl2 Fe2 N6 O6
• Calculated formula: C42 H40 Cl2 Fe2 N6 O6
• SMILES: c1cccc2C[N]34[Fe]5([n]12)(Cl)([n]1c(cccc1)C3)[O]=C(O[Fe]123([N](Cc6cccc[n]16)(Cc1cccc[n]21)Cc1cc(OC)ccc1C(=[O]3)O5)Cl)c1c(C4)cc(OC)cc1
• Title of publication: Catalytic dioxygenation of flavonol by M(II)-complexes (M = Mn, Fe, Co, Ni, Cu and Zn) - mimicking the M(II)-substituted quercetin 2,3-dioxygenase.
• Authors of publication: Sun, Ying-Ji; Huang, Qian-Qian; Li, Pei; Zhang, Jian-Jun
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 31
• Pages of publication: 13926 - 13938
• a: 8.736 ± 0.004 Å
• b: 20.255 ± 0.009 Å
• c: 12.61 ± 0.006 Å
• α: 90°
• β: 95.847 ± 0.015°
• γ: 90°
• Cell volume: 2219.7 ± 1.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0645
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No