Information card for entry 7234463

Structure parameters

• Formula: C31 H21 Cl6 N3
• Calculated formula: C31 H21 Cl6 N3
• SMILES: C12(c3cccnc3c3c1cccn3)c1ccccc1N(c1ccccc21)c1ccccc1.C(Cl)(Cl)Cl.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: 7.7816 ± 0.0005 Å
• b: 17.2667 ± 0.0011 Å
• c: 21.65 ± 0.0013 Å
• α: 90°
• β: 92.164 ± 0.003°
• γ: 90°
• Cell volume: 2906.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0632
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No