Information card for entry 7123398

Structure parameters

• Formula: C40 H22 F8 I2 N4 O2
• Calculated formula: C40 H22 F8 I2 N4 O2
• Title of publication: [2+2] Halogen-bonded boxes employing azobenzenes
• Authors of publication: Nieland, Esther; Topornicki, Thomas; Kunde, Tom; Schmidt, Bernd M.
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 10.2333 ± 0.0005 Å
• b: 13.0502 ± 0.0006 Å
• c: 14.1289 ± 0.0006 Å
• α: 98.677 ± 0.002°
• β: 99.439 ± 0.002°
• γ: 97.357 ± 0.002°
• Cell volume: 1817.29 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.22
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No