Information card for entry 2210364

Structure parameters

• Common name: N'-[6-chloro-2-(methylsulfanyl)-4-pyrimidinyl]-N,N-dimethyliminoformamide
• Chemical name: 6-Chloro-4-(dimethylaminomethyleneamino)-2-(methylsulfanyl)pyrimidine
• Formula: C8 H11 Cl N4 S
• Calculated formula: C8 H11 Cl N4 S
• SMILES: n1c(SC)nc(/N=C/N(C)C)cc1Cl
• Title of publication: 6-Chloro-4-(dimethylaminomethyleneamino)-2-(methylsulfanyl)pyrimidine
• Authors of publication: Torre, José M. de la; Cobo, Justo; Nogueras, Manuel; Low, John Nicolson
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3910 - o3911
• a: 7.4817 ± 0.0002 Å
• b: 8.5739 ± 0.0002 Å
• c: 9.818 ± 0.003 Å
• α: 111.973 ± 0.002°
• β: 91.661 ± 0.002°
• γ: 114.566 ± 0.002°
• Cell volume: 518.31 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes