Information card for entry 2203381

Structure parameters

• Chemical name: 4,4'-(4,4'-thiodiphenoxy)diphthalonitrile
• Formula: C28 H14 N4 O2 S
• Calculated formula: C28 H14 N4 O2 S
• SMILES: S(c1ccc(Oc2cc(c(cc2)C#N)C#N)cc1)c1ccc(Oc2cc(c(cc2)C#N)C#N)cc1
• Title of publication: 4,4'-(4,4'-Thiodiphenoxy)diphthalonitrile
• Authors of publication: Petek, Hande; Akdemir, Nesuhi; Özil, Musa; Aǧar, Erbil; Şenel, İsmet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: o621 - o622
• a: 7.1028 ± 0.0007 Å
• b: 9.5705 ± 0.001 Å
• c: 17.77 ± 0.0019 Å
• α: 78.002 ± 0.002°
• β: 82.925 ± 0.008°
• γ: 78.016 ± 0.008°
• Cell volume: 1151.8 ± 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: 0.0743
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections included in the refinement: 0.0681
• Goodness-of-fit parameter for all reflections included in the refinement: 0.776
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes