Information card for entry 2208685

Structure parameters

• Chemical name: (E)-1-mercapto-1-(p-tolylsulfanyl)-N-(p-tosylmethyl)methanimine
• Formula: C16 H17 N O2 S3
• Calculated formula: C16 H17 N O2 S3
• SMILES: c1(ccc(cc1)C)S(=O)(=O)C\N=C(\Sc1ccc(cc1)C)S
• Title of publication: (<i>E</i>)-1-Mercapto-1-(<i>p</i>-tolylsulfanyl)-<i>N</i>-(<i>p</i>-tosylmethyl) methanimine: a two-dimensional supramolecular network of S—H···O and C—H···π interactions
• Authors of publication: Kakeya, Masaki; Fujihara, Takashi; Nagasawa, Akira
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1384 - o1386
• a: 10.2686 ± 0.0006 Å
• b: 9.5313 ± 0.0005 Å
• c: 17.5095 ± 0.0009 Å
• α: 90°
• β: 95.708 ± 0.002°
• γ: 90°
• Cell volume: 1705.21 ± 0.16 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1415
• Weighted residual factors for all reflections included in the refinement: 0.1583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes