Information card for entry 7249460

Structure parameters

• Formula: C22 H17 F4 N O
• Calculated formula: C22 H17 F4 N O
• Title of publication: Organic fluorine mediated intermolecular interactions: insights from experimental and theoretical charge density analyses
• Authors of publication: Sakshi,; Gupta, Yogita; Robertson, Craig M.; Munshi, Parthapratim; Roy Choudhury, Angshuman
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 4
• Pages of publication: 478 - 487
• a: 16.07317 ± 0.0001 Å
• b: 6.24689 ± 0.00004 Å
• c: 35.5828 ± 0.0002 Å
• α: 90°
• β: 101.201 ± 0.0006°
• γ: 90°
• Cell volume: 3504.71 ± 0.04 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No