Information card for entry 1569563

Structure parameters

• Formula: C25 H12 F9 N
• Calculated formula: C25 H12 F9 N
• Title of publication: The interplay between hydrogen and halogen bonding: substituent effects and their role in the hydrogen bond enhanced halogen bond.
• Authors of publication: Sun, Jiyu; Decato, Daniel A.; Bryantsev, Vyacheslav S.; John, Eric A.; Berryman, Orion B.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 33
• Pages of publication: 8924 - 8935
• a: 7.982 ± 0.0004 Å
• b: 7.9889 ± 0.0004 Å
• c: 17.3963 ± 0.0009 Å
• α: 84.337 ± 0.002°
• β: 89.492 ± 0.002°
• γ: 70.559 ± 0.002°
• Cell volume: 1040.62 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No