Information card for entry 4133821

Structure parameters

• Formula: C58 H64 Cl12 N8 O2
• Calculated formula: C58 H64 Cl12 N8 O2
• 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: 10.0428 ± 0.0005 Å
• b: 12.0048 ± 0.0007 Å
• c: 13.6585 ± 0.0008 Å
• α: 76.855 ± 0.002°
• β: 83.018 ± 0.002°
• γ: 79.682 ± 0.002°
• Cell volume: 1571.99 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No