Information card for entry 1556884

Structure parameters

• Formula: C40 H36 F6 N3 O3 P
• Calculated formula: C40 H36 F6 N3 O3 P
• 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: 8.20579 ± 0.00016 Å
• b: 29.4208 ± 0.0008 Å
• c: 16.5731 ± 0.0003 Å
• α: 90°
• β: 93.223 ± 0.002°
• γ: 90°
• Cell volume: 3994.76 ± 0.15 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0903
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1859
• Weighted residual factors for all reflections included in the refinement: 0.2124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No