Information card for entry 7152399

Structure parameters

• Formula: C9 H8 I N3
• Calculated formula: C9 H8 I N3
• SMILES: Ic1c(n2nccn2)ccc(c1)C
• Title of publication: Deproto-metallation and computed CH acidity of 2-aryl-1,2,3-triazoles.
• Authors of publication: Chevallier, Floris; Blin, Thomas; Nagaradja, Elisabeth; Lassagne, Frédéric; Roisnel, Thierry; Halauko, Yury S.; Matulis, Vadim E.; Ivashkevich, Oleg A.; Mongin, Florence
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 25
• Pages of publication: 4878 - 4885
• a: 7.993 ± 0.002 Å
• b: 14.366 ± 0.004 Å
• c: 8.736 ± 0.002 Å
• α: 90°
• β: 94.686 ± 0.013°
• γ: 90°
• Cell volume: 999.8 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No