Information card for entry 7243728

Structure parameters

• Common name: supramolecular host-guest complex with assembled bromotriphenylamine bis-urea macrocycle and iodine
• Formula: C42 H36 Br2 I0.69 N6 O2
• Calculated formula: C42 H36 Br2 I0.6848 N6 O2
• 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: 15.871 ± 0.003 Å
• b: 4.6048 ± 0.001 Å
• c: 26.839 ± 0.006 Å
• α: 90°
• β: 100.177 ± 0.004°
• γ: 90°
• Cell volume: 1930.6 ± 0.7 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: 0.0727
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No