Information card for entry 2202128

Structure parameters

• Chemical name: Orotato(1,10-phenanthroline)copper(II)
• Formula: C17 H10 Cu N4 O4
• Calculated formula: C17 H10 Cu N4 O4
• SMILES: [Cu]12([n]3c4c5[n]1cccc5ccc4ccc3)OC(=O)C1N2C(=O)NC(=O)C=1
• Title of publication: Orotato(1,10-phenanthroline)copper(II)
• Authors of publication: Li, Xing; Cao, Rong; Bi, Wenhua; Sun, Daofeng; Hong, Maochun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 5
• Pages of publication: m228 - m229
• a: 8.6703 ± 0.0002 Å
• b: 7.8597 ± 0.0002 Å
• c: 21.5279 ± 0.0002 Å
• α: 90°
• β: 90.916 ± 0.001°
• γ: 90°
• Cell volume: 1466.85 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes