Information card for entry 7057380

Structure parameters

• Formula: C10 H10 I2 O2
• Calculated formula: C10 H10 I2 O2
• Title of publication: Competition between hydrogen bonds and halogen bonds: a structural study
• Authors of publication: Gamekkanda, Janaka C.; Sinha, Abhijeet S.; Desper, John; Đaković, Marijana; Aakeröy, Christer B.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 13
• Pages of publication: 10539
• a: 11.1961 ± 0.0017 Å
• b: 11.5073 ± 0.0018 Å
• c: 9.2386 ± 0.0015 Å
• α: 90°
• β: 100.613 ± 0.004°
• γ: 90°
• Cell volume: 1169.9 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0227
• Residual factor for significantly intense reflections: 0.0203
• Weighted residual factors for significantly intense reflections: 0.0436
• Weighted residual factors for all reflections included in the refinement: 0.0443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No