Information card for entry 4512832

Structure parameters

• Common name: triiodoimidazole
• Chemical name: 2,4,5-triiodo-1H-imidazole
• Formula: C3 H I3 N2
• Calculated formula: C3 H I3 N2
• SMILES: Ic1nc(I)[nH]c1I
• 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: 9.4587 ± 0.0004 Å
• b: 22.0806 ± 0.0007 Å
• c: 14.0805 ± 0.0005 Å
• α: 90°
• β: 108.219 ± 0.004°
• γ: 90°
• Cell volume: 2793.34 ± 0.19 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.2209
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.1983
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No