Information card for entry 7211202

Structure parameters

• Formula: C3 Br2 D6 O
• Calculated formula: C3 Br2 D6 O
• SMILES: C(=O)(C([2H])([2H])[2H])C([2H])([2H])[2H].BrBr
• Title of publication: The competition between halogen bonds (Br⋯O) and C‒H⋯O hydrogen bonds: the structure of the acetone‒bromine complex revisited
• Authors of publication: Jones, R. H.; Knight, K. S.; Marshall, W. G.; Coles, S. J.; Horton, P. N.; Pitak, M. B.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 42
• Pages of publication: 8572
• a: 7.5755 ± 0.0004 Å
• b: 7.3774 ± 0.0004 Å
• c: 12.0168 ± 0.0006 Å
• α: 90°
• β: 102.173 ± 0.003°
• γ: 90°
• Cell volume: 656.49 ± 0.06 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 4
• 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: 0.0353
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for all reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No