Information card for entry 8107460

Structure parameters

• Formula: C21 H45 N9 O3 S2
• Calculated formula: C21 H45 N9 O3 S2
• Title of publication: Tetrabutylammonium 1,3,5-thiadiazole-5-amido-2-carbamate—1,2,4-thiadiazole-3,5-diamine— water (1/1/1), C21H45N9O3S2
• 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: 429 - 431
• a: 9.5299 ± 0.0006 Å
• b: 16.5181 ± 0.0009 Å
• c: 36.886 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5806.4 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0669
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No