Information card for entry 4506368

Structure parameters

• Formula: C16 H16 N2 O6 S2
• Calculated formula: C16 H16 N2 O6 S2
• SMILES: c1cc(c2c(c(ccc2)S(=O)(=O)[O-])c1)S(=O)(=O)[O-].c1c(cccc1[NH3+])[NH3+]
• Title of publication: A Co-Crystal Strategy to Tune the Supramolecular Patterns and Luminescent Properties: Ten Well-Designed Salts Assembled by Arenedisulfonic Acid with Diverse Diamines
• Authors of publication: Deng, Zhao-Peng; Huo, Li-Hua; Zhao, Hui; Gao, Shan
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 3342
• a: 9.1443 ± 0.0018 Å
• b: 8.0163 ± 0.0016 Å
• c: 12.632 ± 0.003 Å
• α: 90°
• β: 109.4 ± 0.03°
• γ: 90°
• Cell volume: 873.4 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No