Information card for entry 7245785

Structure parameters

• Formula: C6 H13 N3 O5 S
• Calculated formula: C6 H13 N3 O5 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: 7.5403 ± 0.0012 Å
• b: 8.1374 ± 0.0015 Å
• c: 9.21 ± 0.0011 Å
• α: 92.107 ± 0.012°
• β: 94.692 ± 0.012°
• γ: 112.19 ± 0.016°
• Cell volume: 520.1 ± 0.15 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0897
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.2557
• Weighted residual factors for all reflections included in the refinement: 0.2675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.189
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No