Information card for entry 8106727

Structure parameters

• Formula: C9 H7 F3 I3 N O
• Calculated formula: C9 H7 F3 I3 N O
• Title of publication: Halogen bonds and π–π interactions in the crystal structure of 1,3,5-trifluoro-2,4,6-triiodobenzene–N,N-dimethylformamide (1/1), C9H7F3I3NO
• Authors of publication: Dang, Limin; Yang, Jiangnan; Liu, Hui; Wang, Weizhou
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 6
• Pages of publication: 937 - 938
• a: 7.5581 ± 0.0004 Å
• b: 20.9303 ± 0.0011 Å
• c: 9.3548 ± 0.0005 Å
• α: 90°
• β: 92.208 ± 0.005°
• γ: 90°
• Cell volume: 1478.77 ± 0.14 ų
• Cell temperature: 290 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0581
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No