Information card for entry 4022003

Structure parameters

• Formula: C7 H7 I O3 S
• Calculated formula: C7 H7 I O3 S
• SMILES: Ic1c(S(=O)(=O)OC)cccc1
• Title of publication: Abstraction of Iodine from Aromatic Iodides by Alkyl Radicals: Steric and Electronic Effects
• Authors of publication: Darko Dolenc; Božo Plesničar
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 8028 - 8036
• a: 7.9228 ± 0.0001 Å
• b: 10.6696 ± 0.0002 Å
• c: 11.9294 ± 0.0002 Å
• α: 100.696 ± 0.0006°
• β: 108.599 ± 0.0006°
• γ: 94.2119 ± 0.0007°
• Cell volume: 929.58 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.027
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No