Information card for entry 7245786

Structure parameters

• Formula: C22 H38 N6 O8 S2
• Calculated formula: C22 H38 N6 O8 S2
• SMILES: S(=O)(=O)([O-])c1cccc2c1cccc2S(=O)(=O)[O-].O[C@H]1[C@@H](CC[C@H](C1)C)C(=C)C.C(=[NH2+])(N)N.[NH2+]=C(N)N.O
• Title of publication: Structure determination of liquid molecules by encapsulation in an aromatic cavity with hydrogen bonding and enhanced C–H⋯π interactions
• Authors of publication: Qin, Shu-Qin; Xu, Wei; Ye, Wen-Cai; Jiang, Ren-Wang
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 7.6827 ± 0.0002 Å
• b: 16.9136 ± 0.0006 Å
• c: 21.7131 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2821.45 ± 0.15 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No