Information card for entry 4033653

Structure parameters

• Formula: C150 H88 F8 O4
• Calculated formula: C120 H32 F8
• SMILES: c12c(c(c(c(c1F)F)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1c(c(c(c(c1F)F)c1ccc(cc1)c1ccc(cc1)c1ccc(cc1)c1ccc2cc1)F)F)F)F.c12c3c4c5c6c1c1c7c6c6c8c9c7c7c%10c1c1c%11c%10c%10c%12c7c9c7c9c8c8c%13c%14c9c9c7c%12c7c%10c%10c%12c%15c7c9c7c%15c9c%15c(c%147)c%13c(c4c%15c4c9c%12c(c%11%10)c(c21)c34)c5c68
• 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: 25.1372 ± 0.001 Å
• b: 20.9252 ± 0.0009 Å
• c: 19.7816 ± 0.0008 Å
• α: 90°
• β: 108.436 ± 0.002°
• γ: 90°
• Cell volume: 9871.1 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1173
• Residual factor for significantly intense reflections: 0.0994
• Weighted residual factors for significantly intense reflections: 0.2924
• Weighted residual factors for all reflections included in the refinement: 0.3079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No