Information card for entry 2234581

Structure parameters

• Chemical name: Cyclohexa-2,5-diene-1,4-dione‒1,2,4,5-tetrafluoro-3,6-diiodobenzene (1/1)
• Formula: C12 H4 F4 I2 O2
• Calculated formula: C12 H4 F4 I2 O2
• SMILES: Fc1c(I)c(F)c(c(c1F)I)F.O=C1C=CC(=O)C=C1
• Title of publication: Cyclohexa-2,5-diene-1,4-dione‒1,2,4,5-tetrafluoro-3,6-diiodobenzene (1/1)
• Authors of publication: Liu, Peng; Ruan, Chuansheng; Li, Tiesheng; Ji, Baoming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1431
• a: 5.778 ± 0.003 Å
• b: 6.354 ± 0.003 Å
• c: 10.013 ± 0.005 Å
• α: 102.295 ± 0.005°
• β: 93.861 ± 0.005°
• γ: 97.781 ± 0.005°
• Cell volume: 354.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes