Information card for entry 7055074

Structure parameters

• Chemical name: dimethyl 2,3-diiodofumarate
• Formula: C6 H6 I2 O4
• Calculated formula: C6 H6 I2 O4
• 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: 8.6795 ± 0.0004 Å
• b: 7.5937 ± 0.0002 Å
• c: 8.552 ± 0.0004 Å
• α: 90°
• β: 108.798 ± 0.005°
• γ: 90°
• Cell volume: 533.59 ± 0.04 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: 0.0211
• Residual factor for significantly intense reflections: 0.0174
• Weighted residual factors for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.0427
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No