Information card for entry 2241546

Structure parameters

• Chemical name: <i>S</i>-Hexyl (<i>E</i>)-3-(2-hydroxybenzylidene)dithiocarbazate
• Formula: C14 H20 N2 O S2
• Calculated formula: C14 H20 N2 O S2
• SMILES: S=C(SCCCCCC)N/N=C/c1c(O)cccc1
• Title of publication: Crystal structure of <i>S</i>-hexyl (<i>E</i>)-3-(2-hydroxybenzylidene)dithiocarbazate
• Authors of publication: Begum, M. S.; Howlader, M. B. H.; Sheikh, M. C.; Miyatake, R.; Zangrando, E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 3
• Pages of publication: 290 - 292
• a: 18.9744 ± 0.0004 Å
• b: 16.0269 ± 0.0003 Å
• c: 21.1146 ± 0.0004 Å
• α: 90°
• β: 100.808 ± 0.001°
• γ: 90°
• Cell volume: 6307.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0876
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1605
• Weighted residual factors for all reflections included in the refinement: 0.1756
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes