Information card for entry 2226487

Structure parameters

• Chemical name: 4-Ethyl-1-[4-(methylsulfanyl)benzylidene]thiosemicarbazide
• Formula: C11 H15 N3 S2
• Calculated formula: C11 H15 N3 S2
• SMILES: CCNC(=S)N/N=C/c1ccc(cc1)SC
• Title of publication: 4-Ethyl-1-[4-(methylsulfanyl)benzylidene]thiosemicarbazide
• Authors of publication: Li, Yu-Feng; Jian, Fang-Fang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1715
• a: 10.496 ± 0.002 Å
• b: 15.737 ± 0.003 Å
• c: 17.542 ± 0.004 Å
• α: 111.07 ± 0.03°
• β: 91.62 ± 0.03°
• γ: 100.43 ± 0.03°
• Cell volume: 2645.3 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0797
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1663
• Weighted residual factors for all reflections included in the refinement: 0.2007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.314
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes