Information card for entry 7123397

Structure parameters

• Formula: C45 H25 Cl3 F8 I2 N4
• Calculated formula: C45 H25 Cl3 F8 I2 N4
• 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: 12.2396 ± 0.0007 Å
• b: 12.5466 ± 0.0007 Å
• c: 15.601 ± 0.0009 Å
• α: 104.955 ± 0.002°
• β: 101.248 ± 0.002°
• γ: 102.538 ± 0.002°
• Cell volume: 2177.9 ± 0.2 ų
• Cell temperature: 122 ± 2 K
• Ambient diffraction temperature: 122 ± 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: 0.0383
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No