Information card for entry 7243726

Structure parameters

• Common name: supramolecular host-guest complex with assembled bromotriphenylamine bis-urea macrocycle and 2,1,3-benzothiadiazole
• Formula: C45 H38 Br2 N7 O2 S0.5
• Calculated formula: C45 H38 Br2 N7 O2 S0.5
• 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: 15.8195 ± 0.0017 Å
• b: 4.6302 ± 0.0005 Å
• c: 26.812 ± 0.003 Å
• α: 90°
• β: 100.182 ± 0.002°
• γ: 90°
• Cell volume: 1933 ± 0.4 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: 0.0628
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No