Information card for entry 2239535

Structure parameters

• Chemical name: 3-Iodo-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine
• Formula: C6 H4 I N3
• Calculated formula: C6 H4 I N3
• SMILES: Ic1n[nH]c2ncccc12
• Title of publication: 3-Iodo-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine
• Authors of publication: Huang, Ping-Hsin; Wen, Yuh-Sheng; Shen, Jiun-Yi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: o650
• a: 10.7999 ± 0.0013 Å
• b: 7.7939 ± 0.0009 Å
• c: 17.406 ± 0.002 Å
• α: 90°
• β: 101.748 ± 0.002°
• γ: 90°
• Cell volume: 1434.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0176
• Residual factor for significantly intense reflections: 0.0166
• Weighted residual factors for significantly intense reflections: 0.0397
• Weighted residual factors for all reflections included in the refinement: 0.0402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes