Information card for entry 7228738

Structure parameters

• Chemical name: 1IPB-FA
• Formula: C22 H10 F5 I
• Calculated formula: C22 H10 F5 I
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)I.c12ccccc1c1cccc3cccc2c13
• Title of publication: Interactions between haloperfluorobenzenes and fluoranthene in luminescent cocrystals from π–hole···π to σ–hole···π bonds
• Authors of publication: Li, Li Li; Wang, Hui; Wang, Weizhou; Jin, Wei Jun
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 9.586 ± 0.0006 Å
• b: 15.0356 ± 0.0007 Å
• c: 12.5798 ± 0.0006 Å
• α: 90°
• β: 105.274 ± 0.005°
• γ: 90°
• Cell volume: 1749.1 ± 0.17 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0589
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No