Information card for entry 7030013

Structure parameters

• Formula: C35 H28 N4 Ni O8
• Calculated formula: C35 H26 N4 Ni O8
• 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: 8.813 ± 0.002 Å
• b: 17.454 ± 0.005 Å
• c: 11.745 ± 0.003 Å
• α: 90°
• β: 99.292 ± 0.004°
• γ: 90°
• Cell volume: 1782.9 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0873
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1748
• Weighted residual factors for all reflections included in the refinement: 0.1883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No