Information card for entry 1569568

Structure parameters

• Formula: C50 H67.69 Cl1.25 F3 I2 N2.25
• Calculated formula: C50 H67.695 Cl1.25 F3 I2 N2.25
• Title of publication: The interplay between hydrogen and halogen bonding: substituent effects and their role in the hydrogen bond enhanced halogen bond.
• Authors of publication: Sun, Jiyu; Decato, Daniel A.; Bryantsev, Vyacheslav S.; John, Eric A.; Berryman, Orion B.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 33
• Pages of publication: 8924 - 8935
• a: 36.9115 ± 0.0018 Å
• b: 36.9115 ± 0.0018 Å
• c: 8.3724 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11407.1 ± 1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No