Information card for entry 7229512

Structure parameters

• Formula: C19 H14 Cl2 Cu N4 O4 P0 S
• Calculated formula: C19 H11 Cl2 Cu N4 O4 S
• SMILES: c1ccc2c3c4c(ccc[n]4[Cu]([n]13)(Cl)Cl)c1c2nc(c2ccccc2S(=O)(=O)[O-])[nH]1.O
• Title of publication: High tuneable proton-conducting coordination polymers derived from sulfonate-based ligand
• Authors of publication: Wei, Mei-Jie; Fu, Jia-Qi; Wang, Yi-Di; Zhang, Yi; Zang, Hong-Ying; Shao, Kui-Zhan; Li, Yang-Guang; Su, Zhong-Min
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 8.124 ± 0.005 Å
• b: 32.652 ± 0.005 Å
• c: 7.379 ± 0.005 Å
• α: 90 ± 0.005°
• β: 93.14 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1954.5 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.1184
• Residual factor for significantly intense reflections: 0.0808
• Weighted residual factors for significantly intense reflections: 0.1745
• Weighted residual factors for all reflections included in the refinement: 0.1903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No