Information card for entry 7123319

Structure parameters

• Formula: C45 H38.5 Br2 F0.5 N6 O2
• Calculated formula: C45 H38.5 Br2 F0.5 N6 O2
• Title of publication: Single-crystal-to-single-crystal guest exchange in columnar assembled brominated triphenylamine bis-urea macrocycles
• Authors of publication: Sindt, Ammon J.; Smith, Mark D.; Berens, Samuel; Vasenkov, Sergey; Bowers, Clifford; Shimizu, Linda S.
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 15.8857 ± 0.0006 Å
• b: 4.631 ± 0.0002 Å
• c: 26.735 ± 0.001 Å
• α: 90°
• β: 99.91 ± 0.002°
• γ: 90°
• Cell volume: 1937.46 ± 0.13 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: 0.0651
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1163
• 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: Yes
• Has Fobs: No