Information card for entry 1550264

Structure parameters

• Formula: C113 H118 N4 O9
• Calculated formula: C113 H118 N4 O9
• SMILES: O(C)c1ccccc1.O=C1N(C(=O)c2cc3c4c5c(cc6c7c5c(c5c4c2c1cc5)ccc7C(=O)N(C6=O)C(CCCCC)CCCCC)c1c3c2c3c4c5c6c7c(cc8c9c7c(c7c6c6c(c5)C(=O)N(C(=O)c6cc7)C(CCCCC)CCCCC)ccc9C(=O)N(C8=O)C(CCCCC)CCCCC)c4ccc3ccc2cc1)C(CCCCC)CCCCC
• 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: 15.2191 ± 0.0005 Å
• b: 16.2207 ± 0.0006 Å
• c: 19.6692 ± 0.0008 Å
• α: 75.736 ± 0.003°
• β: 74.285 ± 0.003°
• γ: 76.47 ± 0.003°
• Cell volume: 4456.7 ± 0.3 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1349
• Residual factor for significantly intense reflections: 0.0947
• Weighted residual factors for significantly intense reflections: 0.2589
• Weighted residual factors for all reflections included in the refinement: 0.3043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No