Information card for entry 7218841

Structure parameters

• Formula: C54 H60 N2 O12 S2
• Calculated formula: C54 H60 N2 O12 S2
• SMILES: C(c1ccccc1)([NH3+])(c1ccccc1)c1ccccc1.O=S(=O)([O-])c1c(O)ccc(c1)c1ccc(O)c(S(=O)(=O)[O-])c1.OC.OC.C(c1ccccc1)(c1ccccc1)([NH3+])c1ccccc1.OC.OC
• 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: 10.0429 ± 0.0006 Å
• b: 12.1542 ± 0.0007 Å
• c: 12.5456 ± 0.0008 Å
• α: 67.646 ± 0.006°
• β: 67.742 ± 0.006°
• γ: 80.119 ± 0.005°
• Cell volume: 1310.07 ± 0.16 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: 0.0945
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No