Information card for entry 4038743

Structure parameters

• Formula: C55 H44 B2 Br2 Cl2 F8 N2 O4
• Calculated formula: C55 H44 B2 Br2 Cl2 F8 N2 O4
• Title of publication: Synthesis, Resolution, Configurational Stability, and Properties of Cationic Functionalized [5]Helicenes.
• Authors of publication: Marinova, Maya; Pascal, Simon; Guénée, Laure; Besnard, Céline; Shivachev, Boris; Kostova, Kalina; Villani, Claudio; Franzini, Roberta; Dimitrov, Vladimir; Lacour, Jérôme
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 18
• Pages of publication: 11908 - 11923
• a: 7.7507 ± 0.0004 Å
• b: 12.3048 ± 0.0005 Å
• c: 13.5177 ± 0.0008 Å
• α: 104.972 ± 0.005°
• β: 95.439 ± 0.004°
• γ: 94.459 ± 0.004°
• Cell volume: 1232.8 ± 0.11 ų
• Cell temperature: 179.95 ± 0.1 K
• Ambient diffraction temperature: 179.95 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1789
• Weighted residual factors for all reflections included in the refinement: 0.1829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No