Information card for entry 7206786

Structure parameters

• Formula: C16 H22 Br2 Cl6 N4 O4
• Calculated formula: C16 H22 Br2 Cl6 N4 O4
• SMILES: Br(N1C(=O)CCC1=O).N12CCN(CC1)CC2.BrN1C(=O)CCC1=O.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Interaction between amines and N-haloimides: a new motif for unprecedentedly short Br⋯N and I⋯N halogen bonds
• Authors of publication: Raatikainen, Kari; Rissanen, Kari
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 23
• Pages of publication: 6972
• a: 18.0736 ± 0.0005 Å
• b: 6.149 ± 0.0002 Å
• c: 23.5057 ± 0.0006 Å
• α: 90°
• β: 97.344 ± 0.001°
• γ: 90°
• Cell volume: 2590.87 ± 0.13 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No