Information card for entry 7218849

Structure parameters

• Formula: C54 H56 N2 O10 S4
• Calculated formula: C54 H56 N2 O10 S4
• SMILES: C(c1ccccc1)(c1ccccc1)([NH3+])c1ccccc1.[O-]S(=O)(=O)c1c(O)ccc(c1)c1ccc(O)c(S(=O)(=O)[O-])c1.O=S(C)C.C(c1ccccc1)(c1ccccc1)([NH3+])c1ccccc1.O=S(C)C
• 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: 8.9446 ± 0.0008 Å
• b: 11.97 ± 0.001 Å
• c: 12.7475 ± 0.0008 Å
• α: 103.421 ± 0.006°
• β: 107.836 ± 0.007°
• γ: 94.705 ± 0.007°
• Cell volume: 1246.36 ± 0.19 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: 0.0728
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No