Information card for entry 2018844

Structure parameters

• Chemical name: Poly[aqua(μ~3~-4,4'-sulfonyldibenzoato)(3,4,7,8-tetramethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cadmium(II)]
• Formula: C30 H26 Cd N2 O7 S
• Calculated formula: C30 H26 Cd N2 O7 S
• SMILES: [Cd]12([OH2])([n]3cc(c(c4ccc5c(c(c[n]1c5c34)C)C)C)C)OC(=O)c1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(=O)[O]([Cd]13([n]4cc(c(c5ccc6c(c(c[n]1c6c45)C)C)C)C)(OC(=O)c1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(=O)O2)[OH2])[Cd]12([OH2])([n]4cc(c(c5ccc6c(c(c[n]1c6c45)C)C)C)C)[O]3C(=O)c1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(=O)O[Cd]1([n]3cc(c(c4ccc5c(c(c[n]1c5c34)C)C)C)C)(OC(=O)c1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(=O)O2)[OH2]
• Title of publication: A one-dimensional coordination polymer based on Cd~2~O~2~ clusters: poly[aqua(μ~3~-4,4'-sulfonyldibenzoato)(3,4,7,8-tetramethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')cadmium(II)]
• Authors of publication: Tao, Jian-Qing
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: 244 - 246
• a: 8.0981 ± 0.001 Å
• b: 12.2931 ± 0.0016 Å
• c: 14.6297 ± 0.0019 Å
• α: 78.157 ± 0.001°
• β: 80.994 ± 0.001°
• γ: 74.005 ± 0.001°
• Cell volume: 1362.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0295
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes