Information card for entry 2217500

Structure parameters

• Chemical name: trans-Tetraaquabis(nicotinamide-κN)cadmium(II) biphenyl-4,4'-disulfonate
• Formula: C24 H28 Cd N4 O12 S2
• Calculated formula: C24 H28 Cd N4 O12 S2
• SMILES: c1(ccc(cc1)c1ccc(S(=O)(=O)[O-])cc1)S(=O)(=O)[O-].O=C(c1c[n]([Cd]([OH2])([n]2cc(ccc2)C(=O)N)([OH2])([OH2])[OH2])ccc1)N
• Title of publication: <i>trans</i>-Tetraaquabis(nicotinamide-κ<i>N</i>)cadmium(II) biphenyl-4,4'-disulfonate
• Authors of publication: Chunyuan Li; Min Chen; Changlun Shao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: m424 - m424
• a: 14.742 ± 0.008 Å
• b: 6.899 ± 0.004 Å
• c: 15.292 ± 0.008 Å
• α: 90°
• β: 110.98 ± 0.009°
• γ: 90°
• Cell volume: 1452.2 ± 1.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes