Information card for entry 2215617

Structure parameters

• Chemical name: 4-iodo-1H-pyrrole-2-carbaldehyde
• Formula: C5 H4 I N O
• Calculated formula: C5 H4 I N O
• SMILES: Ic1cc([nH]c1)C=O
• Title of publication: 4-Iodo-1<i>H</i>-pyrrole-2-carbaldehyde
• Authors of publication: Rohan A. Davis; Anthony R. Carroll; Ronald J. Quinn; Peter C. Healy; Alan R. White
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o4076 - o4076
• a: 10.245 ± 0.003 Å
• b: 4.726 ± 0.002 Å
• c: 13.531 ± 0.004 Å
• α: 90°
• β: 92.73 ± 0.02°
• γ: 90°
• Cell volume: 654.4 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.0681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes