Information card for entry 1560767

Structure parameters

• Formula: C44 H22 N2
• Calculated formula: C44 H22 N2
• SMILES: N#Cc1ccc(cc1)C#Cc1ccc2ccc3ccc4ccc5ccc6ccc(cc6c5c4c3c2c1)C#Cc1ccc(cc1)C#N
• Title of publication: Achieving high circularly polarized luminescence with push‒pull helicenic systems: from rationalized design to top-emission CP-OLED applications
• Authors of publication: Dhbaibi, Kais; Abella, Laura; Meunier-Della-Gatta, Sylvia; Roisnel, Thierry; Vanthuyne, Nicolas; Jamoussi, Bassem; Pieters, Grégory; Racine, Benoît; Quesnel, Etienne; Autschbach, Jochen; Crassous, Jeanne; Favereau, Ludovic
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 15
• Pages of publication: 5522 - 5533
• a: 14.6129 ± 0.0006 Å
• b: 14.6129 Å
• c: 29.4748 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6294 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No