Information card for entry 7055071

Structure parameters

• Chemical name: (Z)-(3,3-diethoxy-1,2-diiodoprop-1-en-1-yl)benzene
• Formula: C13 H16 I2 O2
• Calculated formula: C13 H16 I2 O2
• SMILES: I/C(=C(\I)C(OCC)OCC)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: 11.3978 ± 0.0004 Å
• b: 7.2145 ± 0.0002 Å
• c: 18.1044 ± 0.0006 Å
• α: 90°
• β: 98.253 ± 0.003°
• γ: 90°
• Cell volume: 1473.3 ± 0.08 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0531
• Weighted residual factors for all reflections included in the refinement: 0.0566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No