Information card for entry 1546017

Structure parameters

• Formula: C14 H12 B Br F4 O2
• Calculated formula: C14 H12 B Br F4 O2
• SMILES: [Br+](c1c(cccc1)C(=O)OC)c1ccccc1.[B](F)(F)(F)[F-]
• Title of publication: Halogen bonding in hypervalent iodine and bromine derivatives: halonium salts
• Authors of publication: Cavallo, Gabriella; Murray, Jane S.; Politzer, Peter; Pilati, Tullio; Ursini, Maurizio; Resnati, Giuseppe
• Journal of publication: IUCrJ
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 4
• a: 8.1574 ± 0.0011 Å
• b: 10.0848 ± 0.0014 Å
• c: 10.157 ± 0.0016 Å
• α: 89.158 ± 0.005°
• β: 72.819 ± 0.004°
• γ: 66.607 ± 0.005°
• Cell volume: 727.64 ± 0.19 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No