Information card for entry 7250576

Structure parameters

• Chemical name: 11-bromo-benzophenanthren-3-yl (2-isopropyl-5-methyl-cyclohexyl) carbonate
• Formula: C58 H58 Br2 O6
• Calculated formula: C58 H58 Br2 O6
• Title of publication: An efficient pathway to high persistence length helicenes from scalable [4]-helicene synthons
• Authors of publication: Reinhard, Garrett L.; Dowling, Reed; Hewitt, Patrick; Varshney, Vikas; Simone, Davide L.
• Journal of publication: RSC Advances
• Year of publication: 2025
• Journal volume: 15
• Journal issue: 26
• Pages of publication: 20935 - 20943
• a: 9.2662 ± 0.0001 Å
• b: 8.5188 ± 0.0002 Å
• c: 31.277 ± 0.0004 Å
• α: 90°
• β: 93.481 ± 0.001°
• γ: 90°
• Cell volume: 2464.35 ± 0.07 ų
• Cell temperature: 200 ± 0.11 K
• Ambient diffraction temperature: 200 ± 0.11 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1102
• 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: No
• Has Fobs: No