Information card for entry 7250549

Structure parameters

• Formula: C13 H7 F17 N2
• Calculated formula: C13 H7 F17 N2
• Title of publication: To Mix or Not to Mix: Charge and Polarity Effects on Alkyl/Fluoroalkyl Compound Miscibility§
• Authors of publication: Lai, Joshua; Gladden-Bennett, Evelyn F.; Shimizu, Karina; Elstone, Naomi; Tanner, Theo; Demé, Bruno; Whitwood, Adrian Charles; Shimizu, Seishi; Lopes, José N.C; Slattery, John M.; Bruce, Duncan W.
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2025
• a: 30.1835 ± 0.0005 Å
• b: 5.5612 ± 0.0001 Å
• c: 10.3336 ± 0.0002 Å
• α: 90°
• β: 93.232 ± 0.002°
• γ: 90°
• Cell volume: 1731.8 ± 0.05 ų
• Cell temperature: 110 ± 0.14 K
• Ambient diffraction temperature: 110 ± 0.14 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: 0.0832
• Residual factor for significantly intense reflections: 0.0809
• Weighted residual factors for significantly intense reflections: 0.249
• Weighted residual factors for all reflections included in the refinement: 0.2506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No