Information card for entry 7223026

Structure parameters

• Common name: dithieno[3,2-b:2',3'-d]phosphole
• Formula: C26 H16 N O P S2
• Calculated formula: C26 H16 N O P S2
• SMILES: s1ccc2P(=O)(c3c(scc3)c12)c1c(n2c3ccccc3c3ccccc23)cccc1
• Title of publication: Structure-Property Studies of P-Triarylamine-Substituted Dithieno[3,2-b:2',3'-d]phospholes
• Authors of publication: Puntscher, Hannes; Kautny, Paul; Stoeger, Berthold; Tissot, Antoine; Hametner, Christian; Hagemann, Hans; Fröhlich, Johannes; Baumgartner, Thomas; Lumpi, Daniel
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 8.3295 ± 0.0006 Å
• b: 14.1464 ± 0.001 Å
• c: 8.8132 ± 0.0006 Å
• α: 90°
• β: 103.153 ± 0.0019°
• γ: 90°
• Cell volume: 1011.24 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0201
• Residual factor for significantly intense reflections: 0.0198
• Weighted residual factors for significantly intense reflections: 0.0272
• Weighted residual factors for all reflections included in the refinement: 0.0273
• Goodness-of-fit parameter for significantly intense reflections: 1.92
• Goodness-of-fit parameter for all reflections included in the refinement: 1.92
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No