Information card for entry 2241335

Structure parameters

• Chemical name: 2-Butylsulfanyl-4,6-bis[(<i>E</i>)-4-(dimethylamino)styryl]pyrimidine
• Formula: C28 H34 N4 S
• Calculated formula: C28 H34 N4 S
• SMILES: S(c1nc(cc(n1)/C=C/c1ccc(N(C)C)cc1)/C=C/c1ccc(N(C)C)cc1)CCCC
• Title of publication: Crystal structure of 2-butylsulfanyl-4,6-bis[(<i>E</i>)-4-(dimethylamino)styryl]pyrimidine
• Authors of publication: Song, Jingbao; Zhou, Qiang; Wang, Aijian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: o978
• a: 7.4425 ± 0.0015 Å
• b: 12.583 ± 0.003 Å
• c: 27.448 ± 0.006 Å
• α: 90°
• β: 99.31 ± 0.03°
• γ: 90°
• Cell volume: 2536.6 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0458
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes