Information card for entry 7219328

Structure parameters

• Formula: C13 H28 Br3 Cl N2 O2
• Calculated formula: C13 H28 Br3 Cl N2 O2
• SMILES: BrC(Br)(Br)N(=O)=O.[Cl-].[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: 16.0589 ± 0.0013 Å
• b: 13.638 ± 0.0009 Å
• c: 18.3496 ± 0.0013 Å
• α: 90°
• β: 95.258 ± 0.004°
• γ: 90°
• Cell volume: 4001.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.1 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: 0.1065
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1598
• Weighted residual factors for all reflections included in the refinement: 0.175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No