Information card for entry 7039324

Structure parameters

• Formula: C3 H3 I N4 O2
• Calculated formula: C3 H3 I N4 O2
• SMILES: n1nn(C)c(I)c1N(=O)=O
• 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: 7.0649 ± 0.0012 Å
• b: 7.2001 ± 0.0012 Å
• c: 7.8953 ± 0.0013 Å
• α: 70.362 ± 0.005°
• β: 64.462 ± 0.005°
• γ: 86.027 ± 0.005°
• Cell volume: 339.95 ± 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: 0.0341
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No