Information card for entry 1546012

Structure parameters

• Formula: C12 H10 Cl I O4
• Calculated formula: C12 H10 Cl I O4
• SMILES: [I+](c1ccccc1)c1ccccc1.Cl(=O)(=O)(=O)[O-]
• Title of publication: Halogen bonding in hypervalent iodine and bromine derivatives: halonium salts
• Authors of publication: Cavallo, Gabriella; Murray, Jane S.; Politzer, Peter; Pilati, Tullio; Ursini, Maurizio; Resnati, Giuseppe
• Journal of publication: IUCrJ
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 4
• a: 12.232 ± 0.0012 Å
• b: 12.7073 ± 0.0015 Å
• c: 17.15 ± 0.002 Å
• α: 90°
• β: 103.5 ± 0.008°
• γ: 90°
• Cell volume: 2592.1 ± 0.5 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0359
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0483
• Weighted residual factors for all reflections included in the refinement: 0.0538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No