Information card for entry 7128179

Structure parameters

• Formula: C6 H5 Cl2 I
• Calculated formula: C6 H5 Cl2 I
• SMILES: [I](Cl)(Cl)c1ccccc1
• Title of publication: On the activation of PhICl₂ with pyridine.
• Authors of publication: Poynder, Tiffany B.; Chamorro Orué, Analia I; Tania, ?; Sharp-Bucknall, Lachlan; Flynn, Matthew T.; Wilson, David J. D.; Athukorala Arachchige, Kasun S.; Clegg, Jack K.; Dutton, Jason L.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 40
• Pages of publication: 4970 - 4973
• a: 12.091 ± 0.0002 Å
• b: 5.3579 Å
• c: 12.424 Å
• α: 90°
• β: 101.87°
• γ: 90°
• Cell volume: 787.646 ± 0.013 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.013
• Residual factor for significantly intense reflections: 0.013
• Weighted residual factors for significantly intense reflections: 0.0267
• Weighted residual factors for all reflections included in the refinement: 0.0267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.56086 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No