Information card for entry 7234464

Structure parameters

• Formula: C29 H21 N3 O
• Calculated formula: C29 H21 N3 O
• SMILES: c1(ccccc1C1(c2cccnc2c2c1cccn2)O)N(c1ccccc1)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: 8.5755 ± 0.0006 Å
• b: 10.4262 ± 0.0006 Å
• c: 11.8511 ± 0.0008 Å
• α: 82.589 ± 0.003°
• β: 88.377 ± 0.003°
• γ: 89.054 ± 0.003°
• Cell volume: 1050.24 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No