Information card for entry 7228739

Structure parameters

• Chemical name: 14DIPB-FA
• Formula: C22 H10 F4 I2
• Calculated formula: C22 H10 F4 I2
• SMILES: Ic1c(F)c(F)c(I)c(F)c1F.c1ccc2c(c1)c1c3c(cccc23)ccc1
• 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: 8.3808 ± 0.0006 Å
• b: 18.0644 ± 0.001 Å
• c: 12.8815 ± 0.001 Å
• α: 90°
• β: 105.561 ± 0.009°
• γ: 90°
• Cell volume: 1878.7 ± 0.2 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0406
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.0617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No