Information card for entry 7151780

Structure parameters

• Formula: C12 H24 Cl2 I K O6
• Calculated formula: C12 H24 Cl2 I K O6
• SMILES: [I](Cl)[Cl-].[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6
• Title of publication: Iodination of anilines and phenols with 18-crown-6 supported ICl2-.
• Authors of publication: Mbatia, Hannah W.; Ulloa, Olbelina A.; Kennedy, Daniel P.; Incarvito, Christopher D.; Burdette, Shawn C.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 8
• Pages of publication: 2987 - 2991
• a: 8.886 ± 0.0009 Å
• b: 8.1987 ± 0.0008 Å
• c: 13.9274 ± 0.0013 Å
• α: 90°
• β: 101.873 ± 0.002°
• γ: 90°
• Cell volume: 992.95 ± 0.17 ų
• Cell temperature: 223.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for all reflections included in the refinement: 0.06
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No