Information card for entry 2240547

Structure parameters

• Chemical name: <i>S</i>-Octyl (<i>E</i>)-3-(4-methoxybenzylidene)dithiocarbazate
• Formula: C17 H26 N2 O S2
• Calculated formula: C17 H26 N2 O S2
• SMILES: S(C(=S)N/N=C/c1ccc(OC)cc1)CCCCCCCC
• Title of publication: Crystal structure of <i>S</i>-octyl (<i>E</i>)-3-(4-methoxybenzylidene)dithiocarbazate
• Authors of publication: Begum, M. S.; Zangrando, E.; Sheikh, M. C.; Miyatake, R.; Hossain, M. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 4
• Pages of publication: o265 - o266
• a: 28.797 ± 0.0006 Å
• b: 8.3715 ± 0.00015 Å
• c: 15.6207 ± 0.0003 Å
• α: 90°
• β: 104.221 ± 0.0007°
• γ: 90°
• Cell volume: 3650.35 ± 0.12 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes