Information card for entry 7055076

Structure parameters

• Chemical name: (E)-ethyl 2,3-diiodo-3-phenylacrylate
• Formula: C11 H10 I2 O2
• Calculated formula: C11 H10 I2 O2
• Title of publication: Halogen bonding in the crystal structures of 1,2-diiodo alkenes
• Authors of publication: Hettstedt, Christina; Mayer, Peter; Karaghiosoff, Konstantin
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 11
• Pages of publication: 8522
• a: 12.8366 ± 0.0005 Å
• b: 7.0467 ± 0.0002 Å
• c: 14.279 ± 0.0006 Å
• α: 90°
• β: 96.053 ± 0.004°
• γ: 90°
• Cell volume: 1284.42 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0416
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0424
• Weighted residual factors for all reflections included in the refinement: 0.0449
• Goodness-of-fit parameter for all reflections included in the refinement: 0.917
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No