Information card for entry 7106697

Structure parameters

• Formula: C13 H18 Br F3 N2 O
• Calculated formula: C13 H18 Br F3 N2 O
• SMILES: [Br-].Fc1c(C[N+]23CCN(CC2)CC3)c(F)cc(F)c1.O
• Title of publication: From attraction to repulsion: anion-p interactions between bromide and fluorinated phenyl groups
• Authors of publication: Michael Muller; Markus Albrecht; Christoph Bannwarth; Gerhard Raabe; Arto Valkonen; Kari Rissanen
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 8542
• a: 7.7372 ± 0.0002 Å
• b: 15.5326 ± 0.0003 Å
• c: 11.9888 ± 0.0002 Å
• α: 90°
• β: 94.314 ± 0.002°
• γ: 90°
• Cell volume: 1436.72 ± 0.05 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No