Information card for entry 7226290

Structure parameters

• Formula: C13 H6 F4 I2 N2
• Calculated formula: C13 H6 F4 I2 N2
• Title of publication: Uncommon halogen bond motifs in cocrystals of aromatic amines and 1,4-diiodotetrafluorobenzene
• Authors of publication: Nemec, Vinko; Cinčić, Dominik
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 39
• Pages of publication: 7425
• a: 8.4368 ± 0.001 Å
• b: 8.4962 ± 0.0002 Å
• c: 11.8803 ± 0.001 Å
• α: 100.565 ± 0.011°
• β: 107.57°
• γ: 105.95°
• Cell volume: 746.94 ± 0.12 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections included in the refinement: 0.0592
• Goodness-of-fit parameter for all reflections included in the refinement: 0.882
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No