Information card for entry 4033655

Structure parameters

• Formula: C77 H41 Cl15 F12
• Calculated formula: C77 H41 Cl15 F12
• SMILES: c12c(F)c(c(c(c1F)F)c1ccc(cc1)c1ccc(cc1)c1ccc(c3c(c(c(c(c3F)F)c3ccc(cc3)c3ccc(cc3)c3ccc(c4c(c(c(c(c4F)F)c4ccc(cc4)c4ccc(cc4)c4ccc2cc4)F)F)cc3)F)F)cc1)F.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• 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: 19.8149 ± 0.0006 Å
• b: 19.8149 ± 0.0006 Å
• c: 13.6041 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4625.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.1466
• Residual factor for significantly intense reflections: 0.0829
• Weighted residual factors for significantly intense reflections: 0.2261
• Weighted residual factors for all reflections included in the refinement: 0.2475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No