Information card for entry 7228740

Structure parameters

• Formula: C22 H10 Br2 F4
• Calculated formula: C22 H10 Br2 F4
• SMILES: Brc1c(Br)c(c(c(c1F)F)F)F.c12ccccc1c1cccc3c1c2ccc3
• 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: 7.4059 ± 0.0008 Å
• b: 8.0966 ± 0.0009 Å
• c: 29.6317 ± 0.0013 Å
• α: 88.51 ± 0.006°
• β: 88.482 ± 0.006°
• γ: 88.186 ± 0.009°
• Cell volume: 1774.7 ± 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: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1376
• Residual factor for significantly intense reflections: 0.1096
• Weighted residual factors for significantly intense reflections: 0.3018
• Weighted residual factors for all reflections included in the refinement: 0.3162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No