Information card for entry 2009064

Structure parameters

• Chemical name: 5-Methyl-3-(1-oxo-nonyl)-1,3,4-thiadiazole-2(3H)-2-thione
• Formula: C12 H20 N2 O S2
• Calculated formula: C12 H20 N2 O S2
• SMILES: S1C(=S)N(N=C1C)C(=O)CCCCCCCC
• Title of publication: 5-Methyl-3-nonanoyl-1,3,4-thiadiazole-2(3<i>H</i>)-thione and 3-decanoyl-5-methyl-1,3,4-thiadiazole-2(3<i>H</i>)-thione
• Authors of publication: Low, John Nicolson; Cook, Andrew; Imrie, Corrie T.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 10
• Pages of publication: IUC9900123
• a: 8.1911 ± 0.0003 Å
• b: 9.0791 ± 0.0003 Å
• c: 19.2164 ± 0.0008 Å
• α: 90°
• β: 97.7742 ± 0.0019°
• γ: 90°
• Cell volume: 1415.95 ± 0.09 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No