Information card for entry 2203042

Structure parameters

• Chemical name: 4,5-Bis(4-methylphenylsulfanyl)phthalonitrile
• Formula: C22 H16 N2 S2
• Calculated formula: C22 H16 N2 S2
• Title of publication: 4,5-Bis(4-methylphenylsulfanyl)phthalonitrile
• Authors of publication: Ocak, Nazan; Çoruh, Ufuk; Akdemir, Nesuhi; Kantar, Cihan; Aǧar, Erbil; Erdönmez, Ahmet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: o33 - o34
• a: 27.347 ± 0.003 Å
• b: 15.4675 ± 0.001 Å
• c: 15.5745 ± 0.0017 Å
• α: 90°
• β: 119.093 ± 0.007°
• γ: 90°
• Cell volume: 5756.7 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1379
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0473
• Weighted residual factors for all reflections included in the refinement: 0.0599
• Goodness-of-fit parameter for all reflections included in the refinement: 0.733
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes