Information card for entry 7239919

Structure parameters

• Formula: C40 H20 F4 I2 N4 O4
• Calculated formula: C40 H20 F4 I2 N4 O4
• Title of publication: Straightening Out Halogen Bonds
• Authors of publication: Setter, Caitlin J.; Whittaker, Jacob J.; Brock, Aidan J.; Arachchige, Kasun; McMurtrie, John; Clegg, Jack Kay; Pfrunder, Michael Craig
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 3.934 ± 0.0008 Å
• b: 14.576 ± 0.003 Å
• c: 16.601 ± 0.003 Å
• α: 71.17 ± 0.03°
• β: 87.33 ± 0.03°
• γ: 82.84 ± 0.03°
• Cell volume: 893.9 ± 0.3 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: 0.0301
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.7108 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No