Information card for entry 1560765

Structure parameters

• Formula: C42 H26 N2
• Calculated formula: C42 H26 N2
• SMILES: Nc1ccc(cc1)C#Cc1ccc2ccc3c(c2c1)c1c(cc3)ccc2ccc3ccc(cc3c12)C#Cc1ccc(cc1)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: 13.9636 ± 0.0012 Å
• b: 12.6503 ± 0.0011 Å
• c: 17.3356 ± 0.0013 Å
• α: 90°
• β: 103.979 ± 0.003°
• γ: 90°
• Cell volume: 2971.5 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No