Information card for entry 7106699

Structure parameters

• Formula: C13 H17 Br F3 N2 O0.5
• Calculated formula: C13 H17 Br F3 N2 O0.5
• SMILES: C1CN2CC[N+]1(CC2)Cc1cc(c(c(c1)F)F)F.O.[Br-]
• 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: 10.4807 ± 0.0002 Å
• b: 10.1629 ± 0.0002 Å
• c: 27.0117 ± 0.0005 Å
• α: 90°
• β: 95.702 ± 0.001°
• γ: 90°
• Cell volume: 2862.9 ± 0.09 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.236
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No