Information card for entry 2312431

Structure parameters

• Formula: C22 H18 O4
• Calculated formula: C22 H18 O4
• Title of publication: Effect of a halogen bond on the crystal structure of terphenyldicarboxylic acid derivatives.
• Authors of publication: Osipov, Artyom A.; Nayfert, Sergey A.; Sobalev, Sergey A.; Rajakumar, Kanthapazham; Zherebtsov, Dmitry A.; Spiridonova, Dar'ya V.; Vinnik, Denis A.
• Journal of publication: Acta crystallographica Section B, Structural science, crystal engineering and materials
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 2
• a: 7.2034 ± 0.0003 Å
• b: 5.961 ± 0.0002 Å
• c: 37.6935 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1618.54 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1825
• Weighted residual factors for all reflections included in the refinement: 0.186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes