Information card for entry 7243336

Structure parameters

• Formula: C12 H14 N2 O6 S2
• Calculated formula: C12 H14 N2 O6 S2
• SMILES: c1(cc(ccc1)[NH3+])S(=O)(=O)c1cc(ccc1)[NH3+].[O-]S(=O)(=O)[O-]
• Title of publication: Physico-chemical study of new supramolecular-architectured hybrid organic–inorganic sulfates incorporating diammoniumdiphenylsulfone cations
• Authors of publication: Bouguerra, Manel; Mahroug, Adel; Wróbel, Agata; Trzybiński, Damian; Woźniak, Krzysztof; Belhouchet, Mohamed
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 42
• Pages of publication: 26368 - 26378
• a: 30.1122 ± 0.0018 Å
• b: 11.7047 ± 0.0005 Å
• c: 8.0292 ± 0.0003 Å
• α: 90°
• β: 96.307 ± 0.005°
• γ: 90°
• Cell volume: 2812.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0832
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No