Information card for entry 1546014

Structure parameters

• Formula: C33 H22 Cl2 F18 I2 O3
• Calculated formula: C33 H22 Cl2 F18 I2 O3
• SMILES: [I+]1c2ccccc2c2ccccc12.[I+]1c2c(c3c1cccc3)cccc2.[Cl-].[Cl-].FC(F)(F)C(O)C(F)(F)F.FC(F)(F)C(O)C(F)(F)F.FC(F)(F)C(O)C(F)(F)F
• 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: 11.7183 ± 0.001 Å
• b: 13.4322 ± 0.0012 Å
• c: 14.8978 ± 0.0013 Å
• α: 113.429 ± 0.011°
• β: 107.498 ± 0.01°
• γ: 101.366 ± 0.01°
• Cell volume: 1913 ± 0.4 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0561
• Weighted residual factors for all reflections included in the refinement: 0.0621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No