Information card for entry 7151886

Structure parameters

• Formula: C12 H8 I2 N4
• Calculated formula: C12 H8 I2 N4
• SMILES: c1(ccnn1c1ccccc1n1c(ccn1)I)I
• 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: 8.3852 ± 0.0003 Å
• b: 10.209 ± 0.0003 Å
• c: 16.0643 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1375.18 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P n a b
• Hall space group symbol: -P 2bc 2n
• Residual factor for all reflections: 0.0203
• Residual factor for significantly intense reflections: 0.017
• Weighted residual factors for significantly intense reflections: 0.0359
• Weighted residual factors for all reflections included in the refinement: 0.037
• 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