Information card for entry 2212370

Structure parameters

• Chemical name: 1,3-Di-o-tolylthiourea
• Formula: C15 H16 N2 S
• Calculated formula: C15 H16 N2 S
• SMILES: S=C(Nc1c(C)cccc1)Nc1c(C)cccc1
• Title of publication: 1,3-Di-<i>o</i>-tolylthiourea
• Authors of publication: Niaz Muhammed; Zia-ur-Rahman; Saqib Ali; Meetsma, Auke
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o634 - o635
• a: 12.396 ± 0.0009 Å
• b: 9.5652 ± 0.0007 Å
• c: 23.163 ± 0.002 Å
• α: 90°
• β: 92.266 ± 0.001°
• γ: 90°
• Cell volume: 2744.3 ± 0.4 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes