Information card for entry 4512833

Structure parameters

• Common name: 2-iodoimidazole:2,4-diiodoimidazole cocrystal
• Chemical name: 2-iodo-1H-imidazole:2,4-diiodo-1H-imidazole cocrystal
• Formula: C6 H5 I3 N4
• Calculated formula: C6 H5 I3 N4
• SMILES: Ic1ncc(I)[nH]1.Ic1[nH]cnc1
• Title of publication: Halogen and Hydrogen Bond Architectures in Switchable Chains of Di- and Trihaloimidazoles
• Authors of publication: Andrzejewski, Michał; Marciniak, Jędrzej; Rajewski, Kacper W.; Katrusiak, Andrzej
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 4
• Pages of publication: 1658
• a: 4.505 ± 0.0002 Å
• b: 19.0373 ± 0.0007 Å
• c: 14.2402 ± 0.0008 Å
• α: 90°
• β: 100.28 ± 0.005°
• γ: 90°
• Cell volume: 1201.68 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.1508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No