Information card for entry 8105250

Structure parameters

• Formula: C11 H15 F2 I N O3
• Calculated formula: C11 H15 F2 I N O3
• Title of publication: Crystal structure of 18-crown-6 – 1,4-diiodotetrafluorobenzene – acetonitrile (1/1/2), C22H30F4I2N2O6
• Authors of publication: Dang, Limin; Yang, Huiqiong
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 3
• Pages of publication: 663 - 664
• a: 7.6927 ± 0.0003 Å
• b: 12.4813 ± 0.0005 Å
• c: 15.0763 ± 0.0005 Å
• α: 90°
• β: 92.862 ± 0.003°
• γ: 90°
• Cell volume: 1445.74 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0298
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0556
• Weighted residual factors for all reflections included in the refinement: 0.0581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No