Information card for entry 7245787

Structure parameters

• Formula: C22 H32 N6 O7 S2
• Calculated formula: C22 H32 N6 O7 S2
• SMILES: S(=O)(=O)([O-])c1cccc2c1cccc2S(=O)(=O)[O-].O=C1C[C@@H](CC=C1C)C(=C)C.C(=[NH2+])(N)N.C(=[NH2+])(N)N
• 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: 8.32784 ± 0.00012 Å
• b: 14.8045 ± 0.0002 Å
• c: 21.3026 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2626.39 ± 0.06 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: 0.0432
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No