Information card for entry 7152392

Structure parameters

• Formula: C9 H7 I2 N3 O
• Calculated formula: C9 H7 I2 N3 O
• SMILES: c1(cnn(n1)c1cc(c(cc1)OC)I)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: 4.1304 ± 0.0002 Å
• b: 12.9948 ± 0.0005 Å
• c: 21.5358 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1155.91 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0235
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0498
• Weighted residual factors for all reflections included in the refinement: 0.0502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No