Information card for entry 7244807

Structure parameters

• Formula: C38 H48 N6 O12 S2
• Calculated formula: C38 H48 N6 O12 S2
• SMILES: S(=O)(=O)([O-])c1ccc(cc1)c1ccc(S(=O)(=O)[O-])cc1.C(=[NH2+])(N)N.C(=[NH2+])(N)N.O(c1ccc(cc1OC)CC=C)C(=O)C.O(c1ccc(cc1OC)CC=C)C(=O)C
• Title of publication: Hybrid interaction network of guanidinium-biphenyldisulfonic acid for the structure determination of liquid molecules
• Authors of publication: Qin, Shu-Qin; Gan, Qian-Ying; Xu, Wei; Jiang, Ren-Wang
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 12.5276 ± 0.0008 Å
• b: 24.5907 ± 0.0016 Å
• c: 28.4358 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8760 ± 1 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1097
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1618
• Weighted residual factors for all reflections included in the refinement: 0.1961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No