Information card for entry 2217470

Structure parameters

• Chemical name: Aqua(4,5-dihydroxybenzene-1,3-disulfonato-κO)bis(1,10-phenanthroline- κ^2^<i>N,N</i>')cadmium(II) monohydrate
• Formula: C30 H24 Cd N4 O10 S2
• Calculated formula: C30 H24 Cd N4 O10 S2
• SMILES: [Cd]12([OH2])(OS(=O)(=O)c3cc(O)c(O)c(S(=O)(=O)[O-])c3)([n]3cccc4c3c3[n]1cccc3cc4)[n]1cccc3c1c1[n]2cccc1cc3.O
• Title of publication: Aqua(4,5-dihydroxybenzene-1,3-disulfonato-κ<i>O</i>)bis(1,10-phenanthroline-κ^2^<i>N,N</i>')cadmium(II) monohydrate
• Authors of publication: Zhang, Xiangdong; Ge, Chunhua; Guan, Lei; Sun, Zhimin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: m396 - m397
• a: 16.57 ± 0.005 Å
• b: 9.33 ± 0.003 Å
• c: 24.585 ± 0.006 Å
• α: 90°
• β: 127.199 ± 0.016°
• γ: 90°
• Cell volume: 3027.5 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1227
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1699
• Weighted residual factors for all reflections included in the refinement: 0.2233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes