Information card for entry 2215229

Structure parameters

• Chemical name: 1-(2,6-Dimethylphenyl)thiourea
• Formula: C9 H12 N2 S
• Calculated formula: C9 H12 N2 S
• SMILES: S=C(Nc1c(cccc1C)C)N
• Title of publication: 1-(2,6-Dimethylphenyl)thiourea
• Authors of publication: Sarojini, B. K.; Narayana, B.; Sunil, K.; Yathirajan, H. S.; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3754 - o3754
• a: 9.8715 ± 0.0013 Å
• b: 8.394 ± 0.0007 Å
• c: 11.8276 ± 0.0016 Å
• α: 90°
• β: 91.557 ± 0.011°
• γ: 90°
• Cell volume: 979.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0385
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes