Information card for entry 1560766

Structure parameters

• Formula: C42 H22 N2 O4
• Calculated formula: C42 H22 N2 O4
• SMILES: c1(ccc(cc1)C#Cc1ccc2ccc3c(c2c1)c1c2c(ccc4ccc(C#Cc5ccc(cc5)N(=O)=O)cc24)ccc1cc3)N(=O)=O
• 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: 18.9074 ± 0.0008 Å
• b: 9.4843 ± 0.0005 Å
• c: 18.9118 ± 0.0009 Å
• α: 90°
• β: 97.294 ± 0.002°
• γ: 90°
• Cell volume: 3363.9 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0809
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.175
• Weighted residual factors for all reflections included in the refinement: 0.1921
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No