Information card for entry 4518714

Structure parameters

• Formula: C25 H22 Br2 O2
• Calculated formula: C25 H22 Br2 O2
• SMILES: Brc1ccc([C@@]2(OC)C=C[C@](OC)(C3=C2[C@@H]2C[C@H]3C=C2)c2ccc(Br)cc2)cc1
• 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: 12.3702 ± 0.0005 Å
• b: 15.2429 ± 0.0006 Å
• c: 12.0344 ± 0.0004 Å
• α: 90°
• β: 112.703 ± 0.001°
• γ: 90°
• Cell volume: 2093.36 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0344
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No