Information card for entry 7128162

Structure parameters

• Formula: C9 H6 N O2
• Calculated formula: C9 H6 N O2
• 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: 3.8373 ± 0.001 Å
• b: 20.9685 ± 0.001 Å
• c: 9.8459 ± 0.001 Å
• α: 90°
• β: 94.765 ± 0.01°
• γ: 90°
• Cell volume: 789.5 ± 0.2 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 4
• 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: 0.0459
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for all reflections: 0.0755
• Weighted residual factors for significantly intense reflections: 0.0558
• Weighted residual factors for all reflections included in the refinement: 0.0558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0175
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No