Information card for entry 2242362

Structure parameters

• Chemical name: 3-Methyl-1-{(<i>E</i>)-[1-(4-methylpyridin-2-yl)ethylidene]amino}thiourea
• Formula: C10 H14 N4 S
• Calculated formula: C10 H14 N4 S
• SMILES: S=C(NC)N/N=C(C)/c1nccc(c1)C
• Title of publication: 3-Methyl-1-{(<i>E</i>)-[1-(4-methylpyridin-2-yl)ethylidene]amino}thiourea: crystal structure and Hirshfeld surface analysis
• Authors of publication: Lai, Lee Chin; Rahman, Che Nursarah Binti Che Abdul; Tahir, M. Ibrahim M.; Ravoof, Thahira B. S. A.; Jotani, Mukesh M.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 2
• Pages of publication: 256 - 260
• a: 8.8108 ± 0.0003 Å
• b: 14.9044 ± 0.0004 Å
• c: 9.3583 ± 0.0003 Å
• α: 90°
• β: 113.391 ± 0.004°
• γ: 90°
• Cell volume: 1127.93 ± 0.07 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: 0.0388
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes