Information card for entry 2241610

Structure parameters

• Chemical name: 2-[(1<i>E</i>)-({[(Benzylsulfanyl)methanethioyl]amino}imino)methyl]-6-methoxyphenol
• Formula: C16 H16 N2 O2 S2
• Calculated formula: C16 H16 N2 O2 S2
• SMILES: S(C(=S)N/N=C/c1c(O)c(OC)ccc1)Cc1ccccc1
• Title of publication: 2-[(1<i>E</i>)-({[(Benzylsulfanyl)methanethioyl]amino}imino)methyl]-6-methoxyphenol: crystal structure and Hirshfeld surface analysis
• Authors of publication: Yusof, Enis Nadia Md; Jotani, Mukesh M.; Tiekink, Edward R. T.; Ravoof, Thahira B. S. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 4
• Pages of publication: 516 - 521
• a: 20.7896 ± 0.001 Å
• b: 4.6965 ± 0.0002 Å
• c: 32.5217 ± 0.0013 Å
• α: 90°
• β: 95.004 ± 0.004°
• γ: 90°
• Cell volume: 3163.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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 all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes