Information card for entry 1550263

Structure parameters

• Formula: C123 H135 F3 N4 O10
• Calculated formula: C123 H135 F3 N4 O10
• SMILES: c12c3cc4c5c1c(ccc5C(=O)N(C4=O)C(CCCCC)CCCCC)c1c4c2c(cc2c4c(cc1)C(=O)N(C2=O)C(CCCCC)CCCCC)c1c3ccc2c(c(c3ccc4c5c6c7c(cc8c9c7c(ccc9C(=O)N(C8=O)C(CCCCC)CCCCC)c7c6c6c(c5)C(=O)N(C(=O)c6cc7)C(CCCCC)CCCCC)c4c3c12)OCCCCC)OCCCCC.C(F)(F)(F)c1ccccc1
• Title of publication: Defying strain in the synthesis of an electroactive bilayer helicene
• Authors of publication: Milton, Margarita; Schuster, Nathaniel J.; Paley, Daniel W.; Hernández Sánchez, Raúl; Ng, Fay; Steigerwald, Michael L.; Nuckolls, Colin
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 16.011 ± 0.003 Å
• b: 17.232 ± 0.003 Å
• c: 19.864 ± 0.003 Å
• α: 68.468 ± 0.015°
• β: 77.568 ± 0.014°
• γ: 82.152 ± 0.013°
• Cell volume: 4968.5 ± 1.6 ų
• Cell temperature: 99.8 ± 0.5 K
• Ambient diffraction temperature: 99.8 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1781
• Residual factor for significantly intense reflections: 0.096
• Weighted residual factors for significantly intense reflections: 0.2316
• Weighted residual factors for all reflections included in the refinement: 0.2985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No