Information card for entry 7218842

Structure parameters

• Formula: C51 H48 N2 O9 S2
• Calculated formula: C51 H48 N2 O9 S2
• SMILES: S(=O)(=O)([O-])c1c(O)ccc(c1)c1cc(S(=O)(=O)[O-])c(O)cc1.OC.[NH3+]C(c1ccccc1)(c1ccccc1)c1ccccc1.[NH3+]C(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Influence of solvents and assembly on the supramolecular patterns and luminescent properties of organic salts comprising 4,4’-dihydroxybiphenyl-3,3’-disulfonate and triphenylmethanaminium
• Authors of publication: Li, Ya-Nan; Huo, Li-Hua; Yu, Yi-Zhe; Ge, Fa-Yuan; Deng, Zhao-Peng; Zhu, Zhi-Biao; Gao, Shan
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 12.92 ± 0.0007 Å
• b: 13.9363 ± 0.0006 Å
• c: 13.9627 ± 0.0006 Å
• α: 87.493 ± 0.004°
• β: 85.351 ± 0.004°
• γ: 63.093 ± 0.005°
• Cell volume: 2234.5 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1068
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No