Information card for entry 7206789

Structure parameters

• Formula: C11 H11 I2 N5 O4
• Calculated formula: C11 H11 I2 N5 O4
• SMILES: IN1C(=O)CCC1=O.n1cncnc1.C1(=O)CCC(=O)N1I
• 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: 30.8657 ± 0.0008 Å
• b: 6.1071 ± 0.0001 Å
• c: 8.2339 ± 0.0002 Å
• α: 90°
• β: 95.363 ± 0.002°
• γ: 90°
• Cell volume: 1545.3 ± 0.06 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0207
• Residual factor for significantly intense reflections: 0.0188
• Weighted residual factors for significantly intense reflections: 0.0437
• Weighted residual factors for all reflections included in the refinement: 0.0447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.159
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No