Information card for entry 7245201

Structure parameters

• Formula: C16 H12 F6 N2 O
• Calculated formula: C16 H12 F6 N2 O
• Title of publication: Quantification of secondary electrostatic interactions in H-bonded complexes
• Authors of publication: Storer, Maria Chiara; Hunter, Christopher A.
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2022
• a: 11.1618 ± 0.0007 Å
• b: 12.3056 ± 0.0007 Å
• c: 11.4093 ± 0.0007 Å
• α: 90°
• β: 97.225 ± 0.003°
• γ: 90°
• Cell volume: 1554.65 ± 0.16 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• 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: 0.0516
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No