Information card for entry 7218847

Structure parameters

• Formula: C58 H60 N2 O12 S2
• Calculated formula: C58 H60 N2 O12 S2
• SMILES: C(c1ccccc1)(c1ccccc1)([NH3+])c1ccccc1.[O-]S(=O)(=O)c1cc(ccc1O)c1cc(S(=O)(=O)[O-])c(O)cc1.O1CCOCC1.O1CCOCC1.C(c1ccccc1)(c1ccccc1)([NH3+])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: 9.0753 ± 0.0008 Å
• b: 13.0083 ± 0.0009 Å
• c: 13.1464 ± 0.0012 Å
• α: 63.421 ± 0.008°
• β: 75.925 ± 0.008°
• γ: 72.752 ± 0.007°
• Cell volume: 1314.4 ± 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: 0.0942
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1626
• Weighted residual factors for all reflections included in the refinement: 0.1848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No