Information card for entry 2212977

Structure parameters

• Chemical name: (3,5-Dibromo-2-oxidobenzoato-κ^2^O,O')(1,10-phenanthroline- κ^2^N,N')copper(II) monohydrate
• Formula: C19 H12 Br2 Cu N2 O4
• Calculated formula: C19 H12 Br2 Cu N2 O4
• SMILES: [Cu]12([n]3c4c5[n]1cccc5ccc4ccc3)OC(=O)c1c(O2)c(Br)cc(Br)c1.O
• Title of publication: (3,5-Dibromo-2-oxidobenzoato-κ^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II) monohydrate
• Authors of publication: Zhang, Shu-Hua; Feng, Xiao-Zhen; Li, Guang-Zhao; Jing, Li-Xia; Liu, Zheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: m1156 - m1157
• a: 4.7831 ± 0.0011 Å
• b: 20.382 ± 0.003 Å
• c: 18.71 ± 0.002 Å
• α: 90°
• β: 96.795 ± 0.002°
• γ: 90°
• Cell volume: 1811.2 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1108
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes