Information card for entry 2214207

Structure parameters

• Chemical name: Aquamalonato(1,10-phenanthroline)copper(II) sesquihydrate
• Formula: C15 H15 Cu N2 O6.5
• Calculated formula: C15 H15 Cu N2 O6.5
• SMILES: [Cu]12([n]3c4c5[n]2cccc5ccc4ccc3)(OC(=O)CC(=O)O1)[OH2].O.O
• Title of publication: Aquamalonato(1,10-phenanthroline)copper(II) sesquihydrate
• Authors of publication: Diallo, Madina; Dieng, Moussa; Gaye, Mohamed; Sall, Abdou Salam; Barry, Aliou Hamady; Beghidja Chahrazed
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: m1810 - m1811
• a: 11.5591 ± 0.0002 Å
• b: 11.745 ± 0.0002 Å
• c: 12.5081 ± 0.0002 Å
• α: 92.177 ± 0.001°
• β: 105.457 ± 0.001°
• γ: 109.182 ± 0.0008°
• Cell volume: 1531.06 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0746
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes