Information card for entry 7030012

Structure parameters

• Formula: C35 H26 Br N3 Ni O5
• Calculated formula: C35 H26 Br N3 Ni O5
• SMILES: Brc1ccc2C[N]34[Ni]5(OC(=O)c2c1)(OC1C(=[O]5)c2c(OC=1c1ccccc1)cccc2)([n]1c(cccc1)C3)[n]1c(cccc1)C4
• Title of publication: A series of Ni(II)-flavonolate complexes as structural and functional ES (enzyme-substrate) models of the Ni(II)-containing quercetin 2,3-dioxygenase.
• Authors of publication: Sun, Ying-Ji; Huang, Qian-Qian; Zhang, Jian-Jun
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 17
• Pages of publication: 6480 - 6489
• a: 8.9775 ± 0.0006 Å
• b: 17.6982 ± 0.0014 Å
• c: 23.2372 ± 0.0016 Å
• α: 90°
• β: 98.817 ± 0.004°
• γ: 90°
• Cell volume: 3648.4 ± 0.5 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: 0.1228
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.1761
• Weighted residual factors for all reflections included in the refinement: 0.1968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No