Information card for entry 7213614

Structure parameters

• Formula: C12 H17 N O7 S
• Calculated formula: C12 H17 N O7 S
• SMILES: S(=O)(=O)([O-])c1cc(cc(c1)C(=O)O)C(=O)O.[NH2+](CC)CC
• Title of publication: Synthesis and structural analysis of alkylammonium sulfoisophthalates: cation size and geometry effects on the hydrogen bonded network
• Authors of publication: Nowak, Anna M.; Kurc, Teresa; Janczak, Jan; Videnova-Adrabinska, Veneta
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 4
• Pages of publication: 591
• a: 12.235 ± 0.002 Å
• b: 8.073 ± 0.001 Å
• c: 15.736 ± 0.003 Å
• α: 90°
• β: 105.62 ± 0.01°
• γ: 90°
• Cell volume: 1496.9 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0521
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No