Information card for entry 4513630

Structure parameters

• Formula: C22 H10 Cl F5
• Calculated formula: C22 H10 Cl F5
• 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: 9.1973 ± 0.0012 Å
• b: 13.6331 ± 0.0018 Å
• c: 14.3279 ± 0.0015 Å
• α: 90°
• β: 112.02 ± 0.006°
• γ: 90°
• Cell volume: 1665.5 ± 0.4 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: 0.0608
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No