Information card for entry 1546763

Structure parameters

• Formula: C22 H10 Br2 F2
• Calculated formula: C22 H10 Br2 F2
• SMILES: Brc1c2c(c(F)cc1)c1c(ccc3c1c1c(F)ccc(Br)c1cc3)cc2
• Title of publication: Configurational Stability of [5]Helicenes.
• Authors of publication: Ravat, Prince; Hinkelmann, Rahel; Steinebrunner, David; Prescimone, Alessandro; Bodoky, Ina; Juríček, Michal
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 14
• Pages of publication: 3707 - 3710
• a: 8.9382 ± 0.0008 Å
• b: 12.8773 ± 0.0012 Å
• c: 14.7873 ± 0.0014 Å
• α: 90.81 ± 0.004°
• β: 94.233 ± 0.003°
• γ: 99.34 ± 0.003°
• Cell volume: 1674.3 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for all reflections: 0.1696
• Weighted residual factors for significantly intense reflections: 0.1695
• Weighted residual factors for all reflections included in the refinement: 0.1696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0183
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No