Information card for entry 7228744

Structure parameters

• Chemical name: 1BrPB-FA
• Formula: C22 H10 Br F5
• Calculated formula: C22 H10 Br F5
• SMILES: Brc1c(F)c(F)c(F)c(F)c1F.c12c3ccccc3c3c2c(ccc1)ccc3
• 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: 7.5813 ± 0.0006 Å
• b: 7.9328 ± 0.0005 Å
• c: 28.45 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1711 ± 0.3 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No