Information card for entry 4336156

Structure parameters

• Formula: C35 H27 N3 Ni O5
• Calculated formula: C35 H27 N3 Ni O5
• SMILES: [Ni]1234(OC(=O)c5c(C[N]2(Cc2[n]3cccc2)Cc2[n]4cccc2)cccc5)OC2=C(Oc3ccccc3C2=[O]1)c1ccccc1
• Title of publication: Flavonolate Complexes of MII (M = Mn, Fe, Co, Ni, Cu, and Zn). Structural and Functional Models for the ES (Enzyme-Substrate) Complex of Quercetin 2,3-Dioxygenase
• Authors of publication: Ying-Ji Sun; Qian-Qian Huang; Tetsuro Tano; Shinobu Itoh
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 10936 - 10948
• a: 11.3376 ± 0.0005 Å
• b: 32.5833 ± 0.0012 Å
• c: 8.8492 ± 0.0004 Å
• α: 90°
• β: 101.996 ± 0.003°
• γ: 90°
• Cell volume: 3197.7 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0673
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No