Information card for entry 2229935

Structure parameters

• Chemical name: 2-[2-(Benzylsulfanyl)phenyl]-1,1,3,3-tetramethylguanidine
• Formula: C18 H23 N3 S
• Calculated formula: C18 H23 N3 S
• SMILES: S(c1c(N=C(N(C)C)N(C)C)cccc1)Cc1ccccc1
• Title of publication: 2-[2-(Benzylsulfanyl)phenyl]-1,1,3,3-tetramethylguanidine
• Authors of publication: Neuba, Adam; Flörke, Ulrich; Henkel, Gerald
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1202 - o1203
• a: 7.869 ± 0.002 Å
• b: 26.85 ± 0.007 Å
• c: 8.314 ± 0.002 Å
• α: 90°
• β: 106.959 ± 0.005°
• γ: 90°
• Cell volume: 1680.2 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0656
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes