Information card for entry 7219329

Structure parameters

• Formula: C13 H28 Br3 F I N
• Calculated formula: C13 H28 Br3 F I N
• SMILES: [I-].BrC(Br)(Br)F.[N+](CCC)(CCC)(CCC)CCC
• Title of publication: From charge transfer to electron transfer in halogen-bonded complexes of electrophilic bromocarbons with halide anions.
• Authors of publication: Rosokha, Sergiy V.; Traversa, Alfredo
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 7
• Pages of publication: 4989 - 4999
• a: 33.76 ± 0.03 Å
• b: 8.427 ± 0.006 Å
• c: 14.421 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4103 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.92 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0578
• Weighted residual factors for all reflections included in the refinement: 0.0596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No