Information card for entry 2212914

Structure parameters

• Chemical name: Triaqua(benzene-1,2-dicarboxylato-κO)(1,10-phenanthroline-κ^2^N,N')zinc(II) monohydrate
• Formula: C20 H20 N2 O8 Zn
• Calculated formula: C20 H20 N2 O8 Zn
• SMILES: [Zn]1([n]2cccc3ccc4ccc[n]1c4c23)(OC(=O)c1ccccc1C(=O)[O-])([OH2])([OH2])[OH2].O
• Title of publication: Triaqua(benzene-1,2-dicarboxylato-κ<i>O</i>)(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')zinc(II) monohydrate
• Authors of publication: Wei-Hua Li; Fa-Qian Liu; Xue-Hui Pang; Bao-Rong Hou
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: m1114 - m1115
• a: 7.5429 ± 0.0012 Å
• b: 13.654 ± 0.002 Å
• c: 20.186 ± 0.003 Å
• α: 90°
• β: 97.395 ± 0.003°
• γ: 90°
• Cell volume: 2061.7 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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 all reflections: 0.0805
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.1459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes