Information card for entry 7234462

Structure parameters

• Formula: C31 H21 N O2 S
• Calculated formula: C31 H21 N O2 S
• SMILES: C12(c3ccccc3S(=O)(=O)c3ccccc13)c1ccccc1N(c1ccccc21)c1ccccc1
• 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: 8.8667 ± 0.0003 Å
• b: 11.8588 ± 0.0003 Å
• c: 15.4264 ± 0.0004 Å
• α: 112.252 ± 0.001°
• β: 95.204 ± 0.001°
• γ: 94.286 ± 0.001°
• Cell volume: 1484.57 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0792
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1868
• Weighted residual factors for all reflections included in the refinement: 0.194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No