Information card for entry 2232789

Structure parameters

• Chemical name: 1-(4,6-Dimethylpyrimidin-2-yl)thiourea
• Formula: C7 H10 N4 S
• Calculated formula: C7 H10 N4 S
• SMILES: S=C(N)Nc1nc(cc(n1)C)C
• Title of publication: 1-(4,6-Dimethylpyrimidin-2-yl)thiourea
• Authors of publication: Saeed, Sohail; Rashid, Naghmana; Jasinski, Jerry P.; Golen, James A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3347
• a: 8.3372 ± 0.0005 Å
• b: 15.8303 ± 0.001 Å
• c: 6.618 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 873.45 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes