Information card for entry 7210280

Structure parameters

• Formula: C21 H18 N4 O6 S
• Calculated formula: C21 H18 N4 O6 S
• SMILES: S(=O)(=O)([O-])c1cc(c(O)cc1)C(=O)[O-].[nH]1c2ccccc2[nH+]c1.[nH]1c[nH+]c2c1cccc2
• Title of publication: Solid state transformations in stoichiometric hydrogen bonded molecular salts: ionic interconversion and dehydration processes
• Authors of publication: Guo, Fang; Zhang, Ming-Qian; Famulari, Antonino; Martí-Rujas, Javier
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 31
• Pages of publication: 6237
• a: 21.4632 ± 0.0018 Å
• b: 5.7527 ± 0.0005 Å
• c: 18.1385 ± 0.0015 Å
• α: 90°
• β: 114.205 ± 0.006°
• γ: 90°
• Cell volume: 2042.7 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1382
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No