Information card for entry 1551685

Structure parameters

• Chemical name: 1-methyl-2,4,5-triiodoimidazole
• Formula: C4 H3 I3 N2
• Calculated formula: C4 H3 I3 N2
• Title of publication: Crystal Structure of 1-Methyl-2,4,5-triiodoimidazole: Formation of a Triangular Trimer through Halogen Bonding
• Authors of publication: MUKAI, Tomohiro; NISHIKAWA, Keiko
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2013
• Journal volume: 29
• Journal issue: 0
• Pages of publication: 13
• a: 16.762 ± 0.0017 Å
• b: 14.8566 ± 0.0014 Å
• c: 22.35 ± 0.002 Å
• α: 90°
• β: 101.238 ± 0.001°
• γ: 90°
• Cell volume: 5459 ± 0.9 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• 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: 0.0417
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No