Information card for entry 7108412

Structure parameters

• Formula: C15 H22 Br F5 N2 O
• Calculated formula: C15 H22 Br F5 N2 O
• SMILES: [Br-].Fc1c(C(=O)N)c(F)c(F)c(F)c1F.[N+](CC)(CC)(CC)CC
• Title of publication: Cooperativity of H-bonding and anion-pi interaction in the binding of anions with neutral pi-acceptors
• Authors of publication: Michael Giese; Markus Albrecht; Tim Krappitz; Marius Peters; Verena Gossen; Gerhard Raabe; Arto Valkonen; Kari Rissanen
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 9983
• a: 7.3908 ± 0.0001 Å
• b: 10.817 ± 0.0002 Å
• c: 22.6232 ± 0.0004 Å
• α: 90°
• β: 97.637 ± 0.001°
• γ: 90°
• Cell volume: 1792.6 ± 0.05 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No