Information card for entry 2216404

Structure parameters

• Common name: ortho-Iodobenzaldehyde
• Chemical name: 2-Iodobenzaldehyde
• Formula: C7 H5 I O
• Calculated formula: C7 H5 I O
• SMILES: Ic1c(C=O)cccc1
• Title of publication: 2-Iodobenzaldehyde
• Authors of publication: Betz, Richard; Klüfers, Peter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4879 - o4879
• a: 4.1213 ± 0.0005 Å
• b: 11.4948 ± 0.0012 Å
• c: 14.831 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 702.6 ± 0.13 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.029
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0466
• Weighted residual factors for all reflections included in the refinement: 0.0486
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes