Information card for entry 7243727

Structure parameters

• Common name: supramolecular host-guest complex with assembled bromotriphenylamine bis-urea macrocycle and 2,5-dichlorobenzoquinone
• Formula: C43.88 H36.62 Br2 Cl0.62 N6 O2.62
• Calculated formula: C43.872 H36.624 Br2 Cl0.624 N6 O2.624
• Title of publication: Assembled triphenylamine bis-urea macrocycles: Exploring photodriven electron transfer from host to guests.
• Authors of publication: Islam, Md Faizul; Sindt, Ammon J.; Hossain, Muhammad Saddam; Ayare, Pooja J.; Smith, Mark D.; Vannucci, Aaron K.; Garashchuk, Sophya; Shimizu, Linda S.
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2021
• a: 15.782 ± 0.005 Å
• b: 4.6143 ± 0.0015 Å
• c: 26.78 ± 0.009 Å
• α: 90°
• β: 100.354 ± 0.005°
• γ: 90°
• Cell volume: 1918.4 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0959
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No