Information card for entry 4022004

Structure parameters

• Formula: C10 H7 F6 I O
• Calculated formula: C10 H7 F6 I O
• SMILES: Ic1c(cc(cc1)C)C(O)(C(F)(F)F)C(F)(F)F
• 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: 11.4023 ± 0.0002 Å
• b: 12.5114 ± 0.0002 Å
• c: 17.0335 ± 0.0003 Å
• α: 90°
• β: 101.099 ± 0.0007°
• γ: 90°
• Cell volume: 2384.52 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0298
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No