Information card for entry 8105740

Structure parameters

• Formula: C11 H27 N5 O4 S
• Calculated formula: C11 H27 N5 O4 S
• SMILES: s1nc(N)nc1NC(=O)[O-].O.O.C([N+](CC)(CC)CC)C
• Title of publication: Crystal structure of the dihydrate of tetraethylammonium 1,3,5-thiadiazole-5-amido-2-carbamate, C11H27N5O4S
• Authors of publication: Tan, Xiaoke; Zhu, Xin
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 4
• Pages of publication: 525 - 526
• a: 7.8359 ± 0.0002 Å
• b: 8.6966 ± 0.0003 Å
• c: 12.9907 ± 0.0004 Å
• α: 92.047 ± 0.002°
• β: 92.041 ± 0.002°
• γ: 96.087 ± 0.002°
• Cell volume: 879.02 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0484
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No