Information card for entry 1542516

Structure parameters

• Chemical name: Benzyl 3-(3,4,5-trimethoxybenzylidene)dithiocarbazate
• Formula: C18 H20 N2 O3 S2
• Calculated formula: C18 H20 N2 O3 S2
• SMILES: S(Cc1ccccc1)C(=S)NN=Cc1cc(OC)c(OC)c(OC)c1
• Title of publication: Benzyl 3-(3,4,5-trimethoxybenzylidene)dithiocarbazate
• Authors of publication: Islam, M. A. A. A. A.; Sheikh, M. C.; Mahmud, A. A.; Miyatake, R.; Zangrando, E.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 2
• Pages of publication: x160190
• a: 6.24258 ± 0.00011 Å
• b: 11.4063 ± 0.0002 Å
• c: 26.2386 ± 0.0005 Å
• α: 90°
• β: 90.1171 ± 0.0007°
• γ: 90°
• Cell volume: 1868.31 ± 0.06 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes