Information card for entry 1552950

Structure parameters

• Formula: C66 H50 N2 O4
• Calculated formula: C66 H50 N2 O4
• SMILES: c1c2ccc3ccc4ccc(cc4c3c2c2c(c1)ccc1ccc(cc21)C#Cc1ccc2c3c(cccc13)C(=O)N(C2=O)CCCCCC)C#Cc1ccc2c3c(cccc13)C(=O)N(C2=O)CCCCCC
• Title of publication: Modulation of circularly polarized luminescence through excited-state symmetry breaking and interbranched exciton coupling in helical push-pull organic systems.
• Authors of publication: Dhbaibi, Kais; Favereau, Ludovic; Srebro-Hooper, Monika; Quinton, Cassandre; Vanthuyne, Nicolas; Arrico, Lorenzo; Roisnel, Thierry; Jamoussi, Bassem; Poriel, Cyril; Cabanetos, Clément; Autschbach, Jochen; Crassous, Jeanne
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 2
• Pages of publication: 567 - 576
• a: 15.2114 ± 0.0017 Å
• b: 15.0318 ± 0.0019 Å
• c: 22.042 ± 0.002 Å
• α: 90°
• β: 93.831 ± 0.004°
• γ: 90°
• Cell volume: 5028.7 ± 1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1354
• Residual factor for significantly intense reflections: 0.0984
• Weighted residual factors for significantly intense reflections: 0.2509
• Weighted residual factors for all reflections included in the refinement: 0.278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No