Information card for entry 2235715

Structure parameters

• Chemical name: 2-Benzylsulfanyl-4-[(4-methylphenyl)sulfanyl]-6-pentylpyrimidine-5-carbonitrile
• Formula: C24 H25 N3 S2
• Calculated formula: C24 H25 N3 S2
• SMILES: S(c1nc(SCc2ccccc2)nc(c1C#N)CCCCC)c1ccc(cc1)C
• Title of publication: 2-Benzylsulfanyl-4-[(4-methylphenyl)sulfanyl]-6-pentylpyrimidine-5-carbonitrile
• Authors of publication: El-Emam, Ali A.; Al-Deeb, Omar A.; El-Brollosy, Nasser R.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2054
• a: 9.9178 ± 0.0002 Å
• b: 8.2235 ± 0.0002 Å
• c: 28.4388 ± 0.0008 Å
• α: 90°
• β: 96.115 ± 0.002°
• γ: 90°
• Cell volume: 2306.24 ± 0.1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0551
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes