Information card for entry 4512375

Structure parameters

• Formula: C27 H26 N2 O12 S2
• Calculated formula: C27 H26 N2 O12 S2
• SMILES: S(=O)(=O)([O-])c1cc(C(=O)O)c(O)cc1.S(=O)(=O)(c1cc(C(=O)O)c(O)cc1)[O-].c1(Cc2ccc([NH3+])cc2)ccc([NH3+])cc1
• 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: 12.676 ± 0.004 Å
• b: 17.643 ± 0.005 Å
• c: 13.575 ± 0.004 Å
• α: 90°
• β: 114.989 ± 0.003°
• γ: 90°
• Cell volume: 2751.8 ± 1.4 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: 0.0486
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No