Information card for entry 7055078

Structure parameters

• Chemical name: (E)-methyl 2,3-diiodo-3-phenylacrylate
• Formula: C10 H8 I2 O2
• Calculated formula: C10 H8 I2 O2
• SMILES: IC(=C(\I)C(=O)OC)\c1ccccc1
• 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: 20.5998 ± 0.0015 Å
• b: 7.1799 ± 0.0002 Å
• c: 18.253 ± 0.002 Å
• α: 90°
• β: 120.835 ± 0.011°
• γ: 90°
• Cell volume: 2318.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0531
• Weighted residual factors for all reflections included in the refinement: 0.0547
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No