Information card for entry 2220965

Structure parameters

• Chemical name: 3-Benzyl-5-butyl-1,3,5-thiadiazinane-2-thione
• Formula: C14 H20 N2 S2
• Calculated formula: C14 H20 N2 S2
• SMILES: S=C1SCN(CN1Cc1ccccc1)CCCC
• Title of publication: 3-Benzyl-5-butyl-1,3,5-thiadiazinane-2-thione
• Authors of publication: Arfan, Mohammad; Tahir, M. Nawaz; Shah, Muhammad Ishaq Ali; Iqbal, Mohammad S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o468
• a: 7.6559 ± 0.0002 Å
• b: 9.9586 ± 0.0003 Å
• c: 11.1531 ± 0.0004 Å
• α: 66.917 ± 0.002°
• β: 70.649 ± 0.001°
• γ: 76.076 ± 0.002°
• Cell volume: 732.03 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.1003
• 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: Yes