Information card for entry 4133816

Structure parameters

• Formula: C20 H17 Br2 N
• Calculated formula: C20 H17 Br2 N
• SMILES: BrCc1ccc(N(c2ccccc2)c2ccc(cc2)CBr)cc1
• Title of publication: Guest Inclusion Modulates Concentration and Persistence of Photogenerated Radicals in Assembled Triphenylamine Macrocycles.
• Authors of publication: Sindt, Ammon J.; DeHaven, Baillie A.; Goodlett, Dustin W.; Hartel, Johannes O.; Ayare, Pooja J.; Du, Yong; Smith, Mark D.; Mehta, Anil K.; Brugh, Alexander M.; Forbes, Malcolm D. E.; Bowers, Clifford R.; Vannucci, Aaron K.; Shimizu, Linda S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• a: 8.1537 ± 0.0004 Å
• b: 12.3944 ± 0.0006 Å
• c: 17.4953 ± 0.0008 Å
• α: 90°
• β: 102.049 ± 0.001°
• γ: 90°
• Cell volume: 1729.13 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0579
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No