Information card for entry 7234461

Structure parameters

• Formula: C23 H14 N2 S
• Calculated formula: C23 H14 N2 S
• SMILES: C12(c3ccccc3Sc3ccccc13)c1cccnc1c1c2cccn1
• 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: 7.072 ± 0.0003 Å
• b: 19.5933 ± 0.0009 Å
• c: 24.3261 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3370.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No