Information card for entry 7056867

Structure parameters

• Chemical name: Pyr-TBrPB
• Formula: C22 H10 Br3 F3
• Calculated formula: C22 H10 Br3 F3
• SMILES: Brc1c(F)c(Br)c(F)c(Br)c1F.c1ccc2c3c1ccc1c3c(ccc1)cc2
• 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: 7.8395 ± 0.0003 Å
• b: 14.7083 ± 0.0004 Å
• c: 17.2969 ± 0.0005 Å
• α: 90°
• β: 102.132 ± 0.003°
• γ: 90°
• Cell volume: 1949.89 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.091
• Residual factor for significantly intense reflections: 0.0824
• Weighted residual factors for significantly intense reflections: 0.2335
• Weighted residual factors for all reflections included in the refinement: 0.2438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No