Information card for entry 7056869

Structure parameters

• Formula: C13 H5 F3 I3
• Calculated formula: C13 H5 F3 I3
• Title of publication: Effect of geometry factors on the priority of σ-hole⋯π and π-hole⋯π bond in phosphorescent cocrystals formed by pyrene or phenanthrene and trihaloperfluorobenzenes
• Authors of publication: Li, Lili; Wu, Wen Xin; Liu, Zheng Fei; Jin, Wei Jun
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 13
• Pages of publication: 10633
• a: 6.7866 ± 0.0004 Å
• b: 24.3582 ± 0.0014 Å
• c: 9.1687 ± 0.0005 Å
• α: 90°
• β: 99.93 ± 0.006°
• γ: 90°
• Cell volume: 1492.97 ± 0.15 ų
• Cell temperature: 100.01 ± 0.15 K
• Ambient diffraction temperature: 100.01 ± 0.15 K
• Number of distinct elements: 4
• 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: 0.036
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0477
• Weighted residual factors for all reflections included in the refinement: 0.0508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No