Information card for entry 2004524

Structure parameters

• Chemical name: 1-Diethyl-3-tolyl thiourea.
• Formula: C12 H18 N2 S
• Calculated formula: C12 H18 N2 S
• SMILES: S=C(Nc1ccccc1C)N(CC)CC
• Title of publication: Unsymmetrically Substituted Thioureas. 1,1-Dimethyl-3-<i>o</i>-tolylthiourea and 1,1-Diethyl-3-<i>o</i>-tolylthiourea
• Authors of publication: Ramnathan, A.; Sivakumar, K.; Janarthanan, N.; Meerarani, D.; Ramadas, K.; Fun, H.-K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 2
• Pages of publication: 411 - 414
• a: 8.436 ± 0.001 Å
• b: 8.488 ± 0.001 Å
• c: 17.419 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1247.3 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for all reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.0774
• Goodness-of-fit parameter for all reflections: 1.048
• Goodness-of-fit parameter for significantly intense reflections: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No