Information card for entry 1556886

Structure parameters

• Formula: C95 H78 Cl6 F12 N6 O2 P2
• Calculated formula: C95 H78 Cl6 F12 N6 O2 P2
• 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: 11.678 ± 0.0004 Å
• b: 12.9347 ± 0.0005 Å
• c: 27.785 ± 0.009 Å
• α: 90°
• β: 90.912 ± 0.008°
• γ: 90°
• Cell volume: 4196.4 ± 1.4 ų
• Cell temperature: 180.01 ± 0.1 K
• Ambient diffraction temperature: 180.01 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.0822
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1913
• Weighted residual factors for all reflections included in the refinement: 0.2057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No