Information card for entry 7039325

Structure parameters

• Formula: C4 H5 I N4 O2
• Calculated formula: C4 H5 I N4 O2
• SMILES: CCn1c(I)c(N(=O)=O)nn1
• Title of publication: Mono- and diiodo-1,2,3-triazoles and their mono nitro derivatives.
• Authors of publication: Chand, Deepak; He, Chunlin; Hooper, Joseph P.; Mitchell, Lauren A.; Parrish, Damon A.; Shreeve, Jean'ne M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 23
• Pages of publication: 9684 - 9688
• a: 6.9327 ± 0.0011 Å
• b: 7.2485 ± 0.0011 Å
• c: 8.5638 ± 0.0012 Å
• α: 77.511 ± 0.005°
• β: 67.263 ± 0.004°
• γ: 83.499 ± 0.005°
• Cell volume: 387.3 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0351
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No