Information card for entry 2206704

Structure parameters

• Common name: Iodometronidazole
• Chemical name: 1-(2-iodoethyl)-2-methyl-5-nitro-1H-imidazole
• Formula: C6 H8 I N3 O2
• Calculated formula: C6 H8 I N3 O2
• SMILES: ICCn1c(ncc1N(=O)=O)C
• Title of publication: Iodometronidazole
• Authors of publication: Yang, Yu-Min; Li, Huan-Qiu; Shi, Lei; Zhu, Hai-Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o2882 - o2883
• a: 6.192 ± 0.003 Å
• b: 7.74 ± 0.003 Å
• c: 10.001 ± 0.004 Å
• α: 89.073 ± 0.006°
• β: 86.903 ± 0.006°
• γ: 73.097 ± 0.006°
• Cell volume: 457.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes