Information card for entry 1570098

Structure parameters

• Chemical name: p-xylene:pentafluorobenzene
• Formula: C14 H11 F5
• Calculated formula: C14 H11.002 F4.998
• 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: 6.3499 ± 0.0004 Å
• b: 7.2178 ± 0.0005 Å
• c: 7.3804 ± 0.0005 Å
• α: 108.087 ± 0.007°
• β: 93.949 ± 0.006°
• γ: 98.796 ± 0.006°
• Cell volume: 315.32 ± 0.04 ų
• Cell temperature: 160 K
• Ambient diffraction temperature: 160 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1742
• Weighted residual factors for all reflections included in the refinement: 0.1894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No