Information card for entry 1503248

Structure parameters

• Formula: C48 H8 F16
• Calculated formula: C48 H8 F16
• SMILES: Fc1cc(F)c2c3c4c(F)c(F)c(F)c(F)c4c4c5c(F)cc(F)cc5c5c6c4c3c3c(c4c(c7c8c(c(c9c(F)cc(F)cc59)c6c37)c(F)c(F)c(F)c8F)c(F)cc(F)c4)c2c1
• Title of publication: Unusual molecular conformations in fluorinated, contorted hexabenzocoronenes.
• Authors of publication: Loo, Yueh-Lin; Hiszpanski, Anna M.; Kim, Bumjung; Wei, Sujun; Chiu, Chien-Yang; Steigerwald, Michael L.; Nuckolls, Colin
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 21
• Pages of publication: 4840 - 4843
• a: 12.966 ± 0.005 Å
• b: 8.566 ± 0.003 Å
• c: 14.31 ± 0.005 Å
• α: 90°
• β: 90.27 ± 0.006°
• γ: 90°
• Cell volume: 1589.3 ± 1 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 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: 0.1581
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No