Information card for entry 7055077

Structure parameters

• Chemical name: (E)-(1,2-diiodoprop-1-en-1-yl)benzene
• Formula: C9 H8 I2
• Calculated formula: C9 H8 I2
• 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: 18.9368 ± 0.0009 Å
• b: 7.607 ± 0.0003 Å
• c: 22.9348 ± 0.0012 Å
• α: 90°
• β: 109.349 ± 0.006°
• γ: 90°
• Cell volume: 3117.2 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• 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: 0.0457
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0525
• Weighted residual factors for all reflections included in the refinement: 0.0552
• Goodness-of-fit parameter for all reflections included in the refinement: 0.857
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No