Information card for entry 7228743

Structure parameters

• Chemical name: 13DBrPB
• Formula: C22 H10 Br2 F4
• Calculated formula: C22 H10 Br2 F4
• SMILES: Brc1c(F)c(Br)c(F)c(F)c1F.c12c3cccc1cccc2c1ccccc31
• 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: 6.8502 ± 0.0007 Å
• b: 8.065 ± 0.0007 Å
• c: 17.0969 ± 0.0016 Å
• α: 97.18 ± 0.008°
• β: 100.583 ± 0.008°
• γ: 100.33 ± 0.008°
• Cell volume: 901.17 ± 0.15 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0808
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No