Information card for entry 4512376

Structure parameters

• Formula: C33 H34 N4 O6 S
• Calculated formula: C33 H34 N4 O6 S
• SMILES: S(=O)(=O)([O-])c1cc(c(O)cc1)C(=O)[O-].[NH3+]c1ccc(cc1)Cc1ccc(N)cc1.[NH3+]c1ccc(cc1)Cc1ccc(N)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: 13.692 ± 0.013 Å
• b: 10.075 ± 0.01 Å
• c: 22.69 ± 0.02 Å
• α: 90°
• β: 102.745 ± 0.011°
• γ: 90°
• Cell volume: 3053 ± 5 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: 0.0567
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1151
• 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