Information card for entry 2205526

Structure parameters

• Chemical name: 4,5-Bis(3-methoxythiophenoxy)phthalonitrile
• Formula: C22 H16 N2 O2 S2
• Calculated formula: C22 H16 N2 O2 S2
• SMILES: COc1cc(ccc1)Sc1c(cc(c(c1)C#N)C#N)Sc1cccc(c1)OC
• Title of publication: 4,5-Bis(3-methoxyphenylsulfanyl)phthalonitrile
• Authors of publication: Akbal, Tufan; Akdemir, Nesuhi; Özil, Musa; Ağar, Erbil; Erdönmez, Ahmet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o1121 - o1122
• a: 7.8208 ± 0.0011 Å
• b: 11.0356 ± 0.0014 Å
• c: 11.5767 ± 0.0015 Å
• α: 91.531 ± 0.01°
• β: 102.391 ± 0.011°
• γ: 91.567 ± 0.011°
• Cell volume: 975 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1197
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.1513
• Goodness-of-fit parameter for all reflections included in the refinement: 0.849
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes