Information card for entry 2008145

Structure parameters

• Chemical name: (MALONATE)(AQUA)(5,6-DIMETHYL-1,10'PHENANTHROLINE) COPPER (II) HYDRATE
• Formula: C34 H36 Cu2 N4 O12
• Calculated formula: C17 H18 Cu N2 O6
• SMILES: [Cu]12([OH2])(OC(=O)CC(=O)O1)[n]1cccc3c(c(c4ccc[n]2c4c13)C)C.O
• Title of publication: Aqua(5,6-dimethyl-1,10-phenanthroline-<i>N</i>,<i>N</i>')(malonato-<i>O</i>,<i>O</i>')copper(II) hydrate
• Authors of publication: Gasque, Laura; Moreno-Esparza, Rafael; Mollins, Elies; Briansó-Penalva, José Luis; Ruiz-Ramírez, Lena; Medina-Dickinson, Gerardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 2
• Pages of publication: 158 - 160
• a: 24.772 ± 0.005 Å
• b: 10.165 ± 0.002 Å
• c: 15.362 ± 0.003 Å
• α: 90°
• β: 120.68 ± 0.03°
• γ: 90°
• Cell volume: 3326.8 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No