Information card for entry 1556885

Structure parameters

• Formula: C61 H46 F6 N5 O2 P
• Calculated formula: C61 H46 F6 N5 O2 P
• SMILES: c12c3cc4N(c5ccccc5)c5ccccc5C(=O)c4cc3ccc1N(CCC)c1c3c(ccc1)N(c1c([C+]23)c2c(cc1)cc1c(c2)N(c2ccccc2)c2ccccc2C1=O)CCC.[P](F)(F)(F)(F)(F)[F-].C(#N)C
• Title of publication: Merging polyacenes and cationic helicenes: from weak to intense chiroptical properties in the far red region
• Authors of publication: Duwald, Romain; Bosson, Johann; Pascal, Simon; Grass, Stéphane; Zinna, Francesco; Besnard, Céline; Di Bari, Lorenzo; Jacquemin, Denis; Lacour, Jérôme
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 1165 - 1169
• a: 27.6234 ± 0.0011 Å
• b: 16.7146 ± 0.0005 Å
• c: 21.7661 ± 0.0009 Å
• α: 90°
• β: 106.545 ± 0.004°
• γ: 90°
• Cell volume: 9633.6 ± 0.7 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0921
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No