Information card for entry 2022104

Structure parameters

• Chemical name: 2,3,5,6-Tetrafluoro-1,4-diiodobenzene dimethyl sulfoxide
• Formula: C8 H6 F4 I2 O S
• Calculated formula: C8 H6 F4 I2 O S
• Title of publication: Polymorphism and phase transformation in the dimethyl sulfoxide solvate of 2,3,5,6-tetrafluoro-1,4-diiodobenzene
• Authors of publication: Bond, Andrew D.; Truscott, Chris L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 5
• Pages of publication: 524 - 529
• a: 12.8308 ± 0.0006 Å
• b: 21.3307 ± 0.0012 Å
• c: 4.6463 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1271.65 ± 0.11 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes