Information card for entry 4512374

Structure parameters

• Formula: C20 H22 N2 O7 S
• Calculated formula: C20 H22 N2 O7 S
• SMILES: S(=O)(=O)([O-])c1ccc(O)c(c1)C(=O)[O-].[NH3+]c1ccc(cc1)Cc1ccc([NH3+])cc1.O
• Title of publication: Cyclic Interconversion among Molecular Salts via Neat Grinding and Related Photoluminescence Properties
• Authors of publication: Liu, Hong-liang; Xie, Yi-Fei; Pan, Zhi-gang; Famulari, Antonino; Guo, Fang; Zhou, Zhongfu; Martí-Rujas, Javier
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 12
• Pages of publication: 6528
• a: 6.1214 ± 0.0012 Å
• b: 17.328 ± 0.003 Å
• c: 19.009 ± 0.004 Å
• α: 90°
• β: 96.294 ± 0.003°
• γ: 90°
• Cell volume: 2004.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0885
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No