Information card for entry 2236072

Structure parameters

• Chemical name: Benzyl 3-[(<i>E</i>)-(furan-2-yl)methylidene]-2-methyldithiocarbazate
• Formula: C14 H14 N2 O S2
• Calculated formula: C14 H14 N2 O S2
• SMILES: S=C(N(/N=C/c1ccco1)C)SCc1ccccc1
• Title of publication: Benzyl 3-[(<i>E</i>)-(furan-2-yl)methylidene]-2-methyldithiocarbazate
• Authors of publication: Dey, Benu K.; Suarez, Sebastian; Ganguly, Biplab; Doctorovich, Fabio; Roy, Tapashi G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2752
• a: 6.0415 ± 0.0003 Å
• b: 20.484 ± 0.0011 Å
• c: 11.8959 ± 0.0007 Å
• α: 90°
• β: 101.601 ± 0.005°
• γ: 90°
• Cell volume: 1442.09 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes