Information card for entry 4033656

Structure parameters

• Formula: C65 H48 F4
• Calculated formula: C60 H35.9992 F4.0008
• SMILES: c12c(F)c(F)c(c(F)c1F)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc2cc1
• Title of publication: Precision Nanotube Mimics via Self-Assembly of Programmed Carbon Nanohoops.
• Authors of publication: Van Raden, Jeff M.; Leonhardt, Erik J.; Zakharov, Lev N.; Pérez-Guardiola, A; Pérez-Jiménez, A J; Marshall, Checkers R.; Brozek, Carl K.; Sancho-García, J C; Jasti, Ramesh
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 30.539 ± 0.002 Å
• b: 8.1703 ± 0.0007 Å
• c: 21.1171 ± 0.0016 Å
• α: 90°
• β: 90.018 ± 0.005°
• γ: 90°
• Cell volume: 5269 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.2033
• Residual factor for significantly intense reflections: 0.1338
• Weighted residual factors for significantly intense reflections: 0.3765
• Weighted residual factors for all reflections included in the refinement: 0.4214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.194
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No