Information card for entry 2243945

Structure parameters

• Common name: (<i>E</i>)-2-Benzyl-1,3-diphenylisothiouronium iodide
• Chemical name: <i>N</i>-[(Benzylsulfanyl)(phenylamino)methylidene]anilinium iodide
• Formula: C20 H19 I N2 S
• Calculated formula: C20 H19 I N2 S
• SMILES: [I-].c1(ccccc1)CSC(=[NH+]c1ccccc1)Nc1ccccc1
• Title of publication: Synthesis and crystal structure of (<i>E</i>)-2-benzyl-1,3-diphenylisothiouronium iodide
• Authors of publication: Kang, Sungmin; Kim, Taek Hyeon; Kwak, Chee-Hun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 1
• Pages of publication: 51 - 53
• a: 8.6382 ± 0.0003 Å
• b: 9.8182 ± 0.0003 Å
• c: 12.1922 ± 0.0004 Å
• α: 77.2839 ± 0.0012°
• β: 85.1708 ± 0.0011°
• γ: 74.7224 ± 0.001°
• Cell volume: 972.65 ± 0.06 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0271
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes