Information card for entry 7057378

Structure parameters

• Formula: C10 H12 I2 O3
• Calculated formula: C10 H12 I2 O3
• 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: 8.5167 ± 0.0005 Å
• b: 8.5167 ± 0.0005 Å
• c: 8.8404 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 641.23 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 84
• Hermann-Mauguin space group symbol: P 42/m
• Hall space group symbol: -P 4c
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No