Information card for entry 4518715

Structure parameters

• Formula: C71 H64 O3
• Calculated formula: C71 H64 O3
• SMILES: c12c([C@H]3C=C[C@@H]1C3)c1ccc2c2ccc(c3ccc(c4ccc(c5ccc(c6ccc(c7ccc(c8ccc(c9ccc1cc9)cc8)cc7)cc6)cc5)cc4)cc3)cc2.O1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: Controlled Polymerization of Norbornene Cycloparaphenylenes Expands Carbon Nanomaterials Design Space
• Authors of publication: Maust, Ruth L.; Li, Penghao; Shao, Baihao; Zeitler, Sarah M.; Sun, Peiguan B.; Reid, Harrison W.; Zakharov, Lev N.; Golder, Matthew R.; Jasti, Ramesh
• Journal of publication: ACS Central Science
• Year of publication: 2021
• a: 9.9507 ± 0.0004 Å
• b: 17.1984 ± 0.0007 Å
• c: 32.214 ± 0.0012 Å
• α: 82.982 ± 0.002°
• β: 85.75 ± 0.002°
• γ: 89.947 ± 0.002°
• Cell volume: 5456.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1454
• Residual factor for significantly intense reflections: 0.0978
• Weighted residual factors for significantly intense reflections: 0.2717
• Weighted residual factors for all reflections included in the refinement: 0.3101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No