Information card for entry 7151880

Structure parameters

• Formula: C8 H5 I2 N3
• Calculated formula: C8 H5 I2 N3
• SMILES: Ic1ccnn1c1cccnc1I
• Title of publication: N-aryl pyrazoles: DFT calculations of CH acidity and deprotonative metallation using a combination of lithium and zinc amides
• Authors of publication: Chevallier, Floris; Halauko, Yury S.; Pecceu, Christelle; Nassar, Ibrahim F.; Dam, To Uyen; Roisnel, Thierry; Matulis, Vadim E.; Ivashkevich, Oleg A.; Mongin, Florence
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 12
• Pages of publication: 4671
• a: 6.8316 ± 0.0004 Å
• b: 13.4938 ± 0.0007 Å
• c: 12.1649 ± 0.0007 Å
• α: 90°
• β: 101.594 ± 0.002°
• γ: 90°
• Cell volume: 1098.53 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0319
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No