Information card for entry 7030011

Structure parameters

• Formula: C36 H31 N3 Ni O7
• Calculated formula: C36 H29 N3 Ni O7
• SMILES: [Ni]1234([n]5ccccc5C[N]1(Cc1cc(ccc1C(=O)O2)OC)Cc1[n]4cccc1)[O]=C1c2c(OC(=C1O3)c1ccccc1)cccc2.O
• 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: 9.574 ± 0.003 Å
• b: 22.596 ± 0.007 Å
• c: 30.9 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6685 ± 4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.1526
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1866
• Weighted residual factors for all reflections included in the refinement: 0.2221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No