Information card for entry 2015388

Structure parameters

• Common name: 5-Iodoisatin
• Chemical name: 5-iodo-1H-indole-2,3-dione
• Formula: C8 H4 I N O2
• Calculated formula: C8 H4 I N O2
• SMILES: N1C(=O)C(=O)c2cc(I)ccc12
• Title of publication: Hydrogen-bonded chains of rings linked by iodo‒carbonyl interactions in 5-iodoisatin and hydrogen-bonded sheets in 7-trifluoromethylisatin
• Authors of publication: Garden, Simon J.; Pinto, Angelo C.; Wardell, James L.; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o321 - o323
• a: 9.3617 ± 0.0006 Å
• b: 11.093 ± 0.0005 Å
• c: 7.6482 ± 0.0004 Å
• α: 90°
• β: 101.146 ± 0.002°
• γ: 90°
• Cell volume: 779.28 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0235
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.0495
• Weighted residual factors for all reflections included in the refinement: 0.0509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes