Information card for entry 2240233

Structure parameters

• Chemical name: 4,6-Bis[(<i>E</i>)-4-bromostyryl]-2-(butylsulfanyl)pyrimidine
• Formula: C24 H22 Br2 N2 S
• Calculated formula: C24 H22 Br2 N2 S
• SMILES: Brc1ccc(/C=C/c2cc(/C=C/c3ccc(Br)cc3)nc(SCCCC)n2)cc1
• Title of publication: Crystal structure of 4,6-bis[(<i>E</i>)-4-bromostyryl]-2-(butylsulfanyl)pyrimidine
• Authors of publication: Yu, Wang; Song, Jingbao; Wang, Aijian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 12
• Pages of publication: o1282
• a: 9.5636 ± 0.0019 Å
• b: 10.63 ± 0.002 Å
• c: 23.708 ± 0.006 Å
• α: 90°
• β: 112.82 ± 0.03°
• γ: 90°
• Cell volume: 2221.5 ± 1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.035
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes