Information card for entry 2243258

Structure parameters

• Chemical name: (<i>E</i>)-{[(Butylsulfanyl)methanethioyl]amino}(4-methoxybenzylidene)amine:
• Formula: C13 H18 N2 O S2
• Calculated formula: C13 H18 N2 O S2
• SMILES: S=C(SCCCC)N/N=C/c1ccc(OC)cc1
• Title of publication: (<i>E</i>)-{[(Butylsulfanyl)methanethioyl]amino}(4-methoxybenzylidene)amine: crystal structure and Hirshfeld surface analysis
• Authors of publication: Rusli, Aqilah Fasihah; Kwong, Huey Chong; Crouse, Karen A.; Jotani, Mukesh M.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 2
• Pages of publication: 208 - 213
• a: 4.7131 ± 0.0003 Å
• b: 11.6998 ± 0.0008 Å
• c: 13.5696 ± 0.0008 Å
• α: 85.225 ± 0.005°
• β: 81.139 ± 0.005°
• γ: 87.379 ± 0.005°
• Cell volume: 736.35 ± 0.08 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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 all reflections: 0.0847
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1466
• Weighted residual factors for all reflections included in the refinement: 0.1735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes