Information card for entry 4513633

Structure parameters

• Formula: C22 H10 Br2 F4
• Calculated formula: C22 H10 Br2 F4
• 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: 11.9762 ± 0.0014 Å
• b: 15.3782 ± 0.0017 Å
• c: 9.7871 ± 0.0011 Å
• α: 90°
• β: 99.867 ± 0.002°
• γ: 90°
• Cell volume: 1775.9 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 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: 0.0425
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No