Information card for entry 7153629

Structure parameters

• Formula: C12 H7 I2 N3
• Calculated formula: C12 H7 I2 N3
• SMILES: Ic1ccccc1n1nnc2c1cccc2I
• Title of publication: Deproto-metallation using a mixed lithium-zinc base and computed CH acidity of 1-aryl 1H-benzotriazoles and 1-aryl 1H-indazoles.
• Authors of publication: Nagaradja, Elisabeth; Chevallier, Floris; Roisnel, Thierry; Dorcet, Vincent; Halauko, Yury S.; Ivashkevich, Oleg A.; Matulis, Vadim E.; Mongin, Florence
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 9
• Pages of publication: 1475 - 1487
• a: 4.4884 ± 0.0002 Å
• b: 12.4932 ± 0.0005 Å
• c: 22.191 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1244.35 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No