Information card for entry 7245788

Structure parameters

• Formula: C14 H17 N3 O6 S
• Calculated formula: C14 H17 N3 O6 S
• 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: 14.2509 ± 0.0003 Å
• b: 12.4242 ± 0.0003 Å
• c: 18.4753 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3271.16 ± 0.14 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 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: 0.0663
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1448
• Weighted residual factors for all reflections included in the refinement: 0.1535
• 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