Information card for entry 7229545

Structure parameters

• Formula: C66 H68 Cd N14 O16 S4
• Calculated formula: C66 H64 Cd N14 O14 S4
• SMILES: c12cccc(c1cccc2S(=O)(=O)O[Cd]([n]1ccn(c1)Cc1c2c(c(c3c1cccc3)Cn1cc[nH+]c1)cccc2)([O]=CN(C)C)([n]1ccn(c1)Cc1c2c(c(c3c1cccc3)Cn1cc[nH+]c1)cccc2)(OS(=O)(=O)c1c2cccc(c2ccc1)S(=O)(=O)[O-])[O]=CN(C)C)S(=O)(=O)[O-]
• Title of publication: Luminescent sulfonate coordination polymers: synthesis, structural analysis and selective sensing of nitroaromatic compounds
• Authors of publication: Singh, Neetu; Singh, Udai P.; Butcher, Ray J.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 11.3999 ± 0.0003 Å
• b: 11.8133 ± 0.0003 Å
• c: 13.5392 ± 0.0004 Å
• α: 102.517 ± 0.001°
• β: 99.513 ± 0.001°
• γ: 106.844 ± 0.001°
• Cell volume: 1652.09 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0778
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.1726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No