Information card for entry 7207138

Structure parameters

• Formula: C3 H5 N2 Na O4 S
• Calculated formula: C3 H5 N2 Na O4 S
• SMILES: [Na+].S(=O)(=O)([O-])c1c[nH]nc1.O
• Title of publication: Mapping the supramolecular chemistry of pyrazole-4-sulfonate: layered inorganic‒organic networks with Zn2+, Cd2+, Ag+, Na+ and NH4+, and their use in copper anticorrosion protective films
• Authors of publication: Fernando, Isurika R.; Jianrattanasawat, Sarut; Daskalakis, Nikos; Demadis, Konstantinos D.; Mezei, Gellert
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 908
• a: 10.3639 ± 0.0015 Å
• b: 7.1327 ± 0.001 Å
• c: 10.1111 ± 0.0015 Å
• α: 90°
• β: 115.701 ± 0.002°
• γ: 90°
• Cell volume: 673.49 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0283
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No