Information card for entry 2232332

Structure parameters

• Chemical name: 2-Benzylsulfanyl-4-pentyl-6-(phenylsulfanyl)pyrimidine-5-carbonitrile
• Formula: C23 H23 N3 S2
• Calculated formula: C23 H23 N3 S2
• SMILES: S(c1nc(c(c(Sc2ccccc2)n1)C#N)CCCCC)Cc1ccccc1
• Title of publication: 2-Benzylsulfanyl-4-pentyl-6-(phenylsulfanyl)pyrimidine-5-carbonitrile
• Authors of publication: El-Emam, Ali A.; Al-Deeb, Omar A.; Al-Turkistani, Abdulghafoor A.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o3126
• a: 9.0093 ± 0.0001 Å
• b: 8.2137 ± 0.0001 Å
• c: 28.6398 ± 0.0003 Å
• α: 90°
• β: 98.427 ± 0.001°
• γ: 90°
• Cell volume: 2096.45 ± 0.04 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes