Information card for entry 7206787

Structure parameters

• Formula: C14 H20 Br2 N6 O4
• Calculated formula: C14 H20 Br2 N6 O4
• SMILES: BrN1C(=O)CCC1=O.BrN1C(=O)CCC1=O.N12CN3CN(C1)CN(C3)C2
• 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: 6.7065 ± 0.0002 Å
• b: 18.5969 ± 0.0006 Å
• c: 7.1006 ± 0.0002 Å
• α: 90°
• β: 99.5 ± 0.002°
• γ: 90°
• Cell volume: 873.44 ± 0.05 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No