Information card for entry 7055070

Structure parameters

• Chemical name: (E)-(3,3-diethoxy-1,2-diiodoprop-1-en-1-yl)benzene
• Formula: C13 H16 I2 O2
• Calculated formula: C13 H16 I2 O2
• SMILES: IC(=C(\I)c1ccccc1)\C(OCC)OCC
• 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: 10.7818 ± 0.0007 Å
• b: 10.2566 ± 0.0006 Å
• c: 14.5072 ± 0.0009 Å
• α: 90°
• β: 109.917 ± 0.007°
• γ: 90°
• Cell volume: 1508.32 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections included in the refinement: 0.0656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No