Information card for entry 2240455

Structure parameters

• Chemical name: <i>S</i>-Hexyl (<i>E</i>)-3-(4-methoxybenzylidene)dithiocarbazate
• Formula: C15 H22 N2 O S2
• Calculated formula: C15 H22 N2 O S2
• SMILES: S=C(SCCCCCC)N/N=C/c1ccc(OC)cc1
• Title of publication: Crystal structure of <i>S</i>-hexyl (<i>E</i>)-3-(4-methoxybenzylidene)dithiocarbazate
• Authors of publication: Begum, M. S.; Howlader, M. B. H.; Miyatake, R.; Zangrando, E.; Sheikh, M. C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 3
• Pages of publication: o199
• a: 4.55596 ± 0.00008 Å
• b: 12.4224 ± 0.0003 Å
• c: 14.9619 ± 0.0003 Å
• α: 75.73 ± 0.0009°
• β: 84.7599 ± 0.001°
• γ: 84.6141 ± 0.0009°
• Cell volume: 814.99 ± 0.03 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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 significantly intense reflections: 0.0509
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes