Information card for entry 7035723

Structure parameters

• Formula: C44 H48 Cl2 N6 Ni2 O8
• Calculated formula: C44 H48 Cl2 N6 Ni2 O8
• SMILES: C1c2cccc[n]2[Ni]234([N]1(Cc1cccc[n]21)Cc1cc(OC)ccc1C(O3)=[O][Ni]123([N](Cc5cccc[n]15)(Cc1cccc[n]21)Cc1cc(OC)ccc1C(O3)=[O]4)[OH]C)[OH]C.[Cl-].[Cl-]
• 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: 13.6889 ± 0.0007 Å
• b: 13.9132 ± 0.0007 Å
• c: 15.1302 ± 0.0006 Å
• α: 90°
• β: 123.009 ± 0.003°
• γ: 90°
• Cell volume: 2416.5 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No