Information card for entry 4513635

Structure parameters

• Formula: C22 H10 Br2 F4
• Calculated formula: C22 H10 Br2 F4
• SMILES: c1(Br)c(c(c(c(c1F)F)Br)F)F.c1cc2cccc3ccc4cccc1c4c23
• Title of publication: Phosphorescent π-Hole···π Bonding Cocrystals of Pyrene with Halo-perfluorobenzenes (F, Cl, Br, I)
• Authors of publication: Pang, Xue; Wang, Hui; Wang, Weizhou; Jin, Wei Jun
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 10
• Pages of publication: 4938
• a: 7.046 ± 0.004 Å
• b: 8.334 ± 0.004 Å
• c: 8.623 ± 0.005 Å
• α: 116.29 ± 0.008°
• β: 90.15 ± 0.009°
• γ: 102.722 ± 0.009°
• Cell volume: 439.9 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0495
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No