Information card for entry 7128163

Structure parameters

• Formula: C45 H42 I2 N8 O6.2
• Calculated formula: C45 H42 I2 N8 O6.2
• Title of publication: Lithium halide ion-pair recognition with halogen bonding and chalcogen bonding heteroditopic macrocycles.
• Authors of publication: Tse, Yuen Cheong; Docker, Andrew; Zhang, Zongyao; Beer, Paul D.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 40
• Pages of publication: 4950 - 4953
• a: 25.3739 ± 0.0002 Å
• b: 27.4143 ± 0.0002 Å
• c: 14.3651 ± 0.0001 Å
• α: 90°
• β: 105.199 ± 0.001°
• γ: 90°
• Cell volume: 9642.95 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.083
• Residual factor for significantly intense reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.2274
• Weighted residual factors for all reflections included in the refinement: 0.2347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No