Information card for entry 1575562

Structure parameters

• Formula: C29 H20 F N O2
• Calculated formula: C29 H20 F N O2
• Title of publication: Solvent attenuation of dispersion interactions quantified in polar and nonpolar media using rigid CH-π balances.
• Authors of publication: Liu, Hao; Scott, Harrison M.; Lin, Binzhou; Huang, Xiaolong; Smith, Mark D.; Shimizu, Ken D.
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 38
• Pages of publication: 17772 - 17778
• a: 12.7667 ± 0.0009 Å
• b: 11.3301 ± 0.0008 Å
• c: 14.2629 ± 0.001 Å
• α: 90°
• β: 97.786 ± 0.002°
• γ: 90°
• Cell volume: 2044.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0528
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No