Information card for entry 7057383

Structure parameters

• Formula: C20 H18 I2 N2 O2
• Calculated formula: C20 H18 I2 N2 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: 9.5108 ± 0.0004 Å
• b: 10.5838 ± 0.0006 Å
• c: 22.0298 ± 0.0008 Å
• α: 90°
• β: 100.451 ± 0.004°
• γ: 90°
• Cell volume: 2180.74 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0756
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1418
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No