Information card for entry 7152394

Structure parameters

• Formula: C8 H6 I N3
• Calculated formula: C8 H6 I N3
• SMILES: c1(cnn(n1)c1ccccc1)I
• 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: 4.3176 ± 0.0003 Å
• b: 13.3505 ± 0.001 Å
• c: 15.2661 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 879.97 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P c 21 n
• Hall space group symbol: P -2n -2ac
• Residual factor for all reflections: 0.0228
• Residual factor for significantly intense reflections: 0.0183
• Weighted residual factors for significantly intense reflections: 0.0398
• Weighted residual factors for all reflections included in the refinement: 0.0419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No