Information card for entry 8107459

Structure parameters

• Formula: C17 H37 N9 O3 S2
• Calculated formula: C17 H37 N9 O3 S2
• Title of publication: Crystal structure of tetrapropylammonium-1,3,5-thiadiazole-5-amido-2-carbamate – 1,2,4-thiadiazole-3,5-diamine – water (1/1/1), C17H37N9O3S2
• Authors of publication: Tang, Huawei; Han, Qianqian; Liu, Lijuan
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 3
• Pages of publication: 425 - 427
• a: 8.8492 ± 0.0013 Å
• b: 17.285 ± 0.003 Å
• c: 16.81 ± 0.003 Å
• α: 90°
• β: 93.493 ± 0.002°
• γ: 90°
• Cell volume: 2566.5 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No