Information card for entry 7245200

Structure parameters

• Formula: C18 H12 F12 N2 O2
• Calculated formula: C18 H12 F12 N2 O2
• 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: 7.3987 ± 0.0002 Å
• b: 16.0317 ± 0.0004 Å
• c: 18.002 ± 0.0004 Å
• α: 90°
• β: 98.686 ± 0.001°
• γ: 90°
• Cell volume: 2110.79 ± 0.09 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.095
• Residual factor for significantly intense reflections: 0.0834
• Weighted residual factors for significantly intense reflections: 0.2496
• Weighted residual factors for all reflections included in the refinement: 0.2655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No