Information card for entry 7151087

Structure parameters

• Formula: C16 H12 F5 N O
• Calculated formula: C16 H12 F5 N O
• SMILES: O=C(N(c1c(cccc1C)C)C)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: Substituent effects on aromatic stacking interactions.
• Authors of publication: Cockroft, Scott L.; Perkins, Julie; Zonta, Cristiano; Adams, Harry; Spey, Sharon E.; Low, Caroline M. R.; Vinter, Jeremy G.; Lawson, Kevin R.; Urch, Christopher J.; Hunter, Christopher A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2007
• Journal volume: 5
• Journal issue: 7
• Pages of publication: 1062 - 1080
• a: 11.1542 ± 0.001 Å
• b: 8.497 ± 0.0007 Å
• c: 31.528 ± 0.003 Å
• α: 90°
• β: 95.122 ± 0.002°
• γ: 90°
• Cell volume: 2976.2 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0919
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No