Information card for entry 4516517

Structure parameters

• Formula: C26 H18 F8 I2 N2 O5
• Calculated formula: C26 H18 F8 I2 N2 O5
• Title of publication: Finding the Perfect Match: Halogen vs Hydrogen Bonding
• Authors of publication: Shirman, Tanya; Boterashvili, Meital; Orbach, Meital; Freeman, Dalia; Shimon, Linda J. W.; Lahav, Michal; van der Boom, Milko E.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 10
• Pages of publication: 4756
• a: 16.6858 ± 0.0006 Å
• b: 4.7557 ± 0.0002 Å
• c: 17.1322 ± 0.0006 Å
• α: 90°
• β: 90.634 ± 0.002°
• γ: 90°
• Cell volume: 1359.4 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.0627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No