Information card for entry 2241078

Structure parameters

• Chemical name: 1-(4-Methylphenyl)-3-(propan-2-ylideneamino)thiourea
• Formula: C11 H15 N3 S
• Calculated formula: C11 H15 N3 S
• SMILES: S=C(Nc1ccc(cc1)C)NN=C(C)C
• Title of publication: Crystal structure of 1-(4-methylphenyl)-3-(propan-2-ylideneamino)thiourea
• Authors of publication: Jotani, Mukesh M.; Yeo, Chien Ing; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 10
• Pages of publication: 1236 - 1241
• a: 13.7289 ± 0.0013 Å
• b: 7.4341 ± 0.0007 Å
• c: 11.5757 ± 0.0011 Å
• α: 90°
• β: 102.69 ± 0.001°
• γ: 90°
• Cell volume: 1152.58 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0573
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes