Information card for entry 1544035

Structure parameters

• Common name: phthalonitrile
• Formula: C20 H14 N4 O2 S2
• Calculated formula: C20 H14 N4 O2 S2
• SMILES: C(#N)c1c(C#N)ccc(c1)OCCSSCCOc1ccc(C#N)c(C#N)c1
• Title of publication: Bisphthalonitrile with a Disulfide-Based Linker and its Dimethylene Analogue: Comparative Structural Insights
• Authors of publication: Alpugan, Serkan; Ekineker, Gülçin; Ahsen, Vefa; Berber, Savaş; Önal, Emel; Dumoulin, Fabienne
• Journal of publication: Crystals
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 89
• a: 5.3047 ± 0.0003 Å
• b: 9.4281 ± 0.0005 Å
• c: 10.3733 ± 0.0006 Å
• α: 73.857 ± 0.003°
• β: 79.443 ± 0.004°
• γ: 83.488 ± 0.003°
• Cell volume: 488.84 ± 0.05 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No