Information card for entry 7123399

Structure parameters

• Formula: C12 H4 F4 I2 N2
• Calculated formula: C12 H4 F4 I2 N2
• 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: 11.213 ± 0.002 Å
• b: 4.47 ± 0.002 Å
• c: 13.278 ± 0.003 Å
• α: 90°
• β: 93.65 ± 0.03°
• γ: 90°
• Cell volume: 664.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.015
• Residual factor for significantly intense reflections: 0.0136
• Weighted residual factors for significantly intense reflections: 0.0329
• Weighted residual factors for all reflections included in the refinement: 0.0335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No