Information card for entry 7234460

Structure parameters

• Formula: C25.5 H16.5 Cl1.5 O2 S2
• Calculated formula: C25.5 H16.5 Cl1.5 O2 S2
• SMILES: c12ccccc1C1(c3ccccc3S2(=O)=O)c2ccccc2Sc2ccccc12.C(Cl)(Cl)Cl
• Title of publication: Properties modulation of organic semi-conductors based on a donor-spiro-acceptor (D-spiro-A) molecular design: new host materials for efficient sky-blue PhOLEDs
• Authors of publication: Maxime Romain; Denis Tondelier; Olivier Jeannin; Bernard Geffroy; Joelle Rault-Berthelot; Cyril Poriel
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2015
• Journal volume: 3
• Pages of publication: 9701 - 9713
• a: 8.9757 ± 0.0002 Å
• b: 9.3007 ± 0.0002 Å
• c: 13.5937 ± 0.0003 Å
• α: 101.458 ± 0.001°
• β: 97.316 ± 0.001°
• γ: 106.577 ± 0.001°
• Cell volume: 1045.31 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0432
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No