Information card for entry 2219815

Structure parameters

• Chemical name: (2,9-Dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(4-hydroxybenzoato- κ^2^<i>O</i>,<i>O</i>')(nitrato-κ<i>O</i>)copper(II)
• Formula: C21 H17 Cu N3 O6
• Calculated formula: C21 H17 Cu N3 O6
• SMILES: [Cu]12([O]=C(O1)c1ccc(O)cc1)(ON(=O)=O)[n]1c(C)ccc3ccc4ccc([n]2c4c13)C
• Title of publication: (2,9-Dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(4-hydroxybenzoato-κ^2^<i>O</i>,<i>O</i>')(nitrato-κ<i>O</i>)copper(II)
• Authors of publication: Zhai, Cui-Ping; Yan, Feng-Mei; Zhao, Pei-Zheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: m1479
• a: 9.594 ± 0.001 Å
• b: 9.802 ± 0.001 Å
• c: 12.347 ± 0.001 Å
• α: 78.687 ± 0.014°
• β: 70.409 ± 0.013°
• γ: 63.74 ± 0.012°
• Cell volume: 979.4 ± 0.2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes