Information card for entry 1570099

Structure parameters

• Chemical name: p-xylene:pentafluorobenzene
• Formula: C14 H11 F5
• Calculated formula: C14 H11.001 F4.999
• Title of publication: Single-crystal quality data from polycrystalline samples: finding the needle in the haystack.
• Authors of publication: Bear, Joseph Charles; Terzoudis, Nikitas; Cockcroft, Jeremy Karl
• Journal of publication: IUCrJ
• Year of publication: 2023
• Journal volume: 10
• Journal issue: 6
• a: 10.2296 ± 0.0005 Å
• b: 8.7819 ± 0.0005 Å
• c: 14.6776 ± 0.0007 Å
• α: 106.811 ± 0.005°
• β: 80.111 ± 0.004°
• γ: 97.168 ± 0.004°
• Cell volume: 1239.51 ± 0.12 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: I -1
• Hall space group symbol: -I 1
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.201
• Weighted residual factors for all reflections included in the refinement: 0.2184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No