Information card for entry 7151080

Structure parameters

• Formula: C15 H9 F5 N2 O3
• Calculated formula: C15 H9 F5 N2 O3
• SMILES: Fc1c(C(=O)Nc2c(cc(N(=O)=O)cc2C)C)c(F)c(F)c(F)c1F
• 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: 4.6658 ± 0.0008 Å
• b: 13.056 ± 0.002 Å
• c: 13.473 ± 0.002 Å
• α: 63.577 ± 0.003°
• β: 85.102 ± 0.003°
• γ: 84.119 ± 0.003°
• Cell volume: 730.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 0.888
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No