Information card for entry 1543592

Structure parameters

• Formula: C34 H40 Br2 Cd O26 S2
• Calculated formula: C34 H40 Br2 Cd O26 S2
• SMILES: [Cd]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].Brc1c(O)c(OC)c(O)c2c1OC=C(C2=O)c1cc(S(=O)(=O)[O-])c(OC)cc1.Brc1c(O)c(OC)c(O)c2c1OC=C(C2=O)c1cc(S(=O)(=O)[O-])c(OC)cc1.O.O
• Title of publication: Non-covalent interactions promoting assembly of 8-bromo-irisolidone-3'-sulfonate and metal(II) (M = copper, zinc, ferrum, nickel, magnesium, cadmium)
• Authors of publication: Juan Shi; Yan-Chang Wang; Qiu-Ya Wang; Zun-Ting Zhang
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2014
• Pages of publication: 259 - 264
• a: 8.3303 ± 0.0008 Å
• b: 8.8013 ± 0.0008 Å
• c: 15.6701 ± 0.0014 Å
• α: 96.209 ± 0.002°
• β: 104.168 ± 0.001°
• γ: 104.003 ± 0.002°
• Cell volume: 1063.6 ± 0.17 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: 0.0512
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No