Information card for entry 2023255

Structure parameters

• Chemical name: A1/A2-Bromobutoxy–hydroxy difunctionalized pillar[5]arene– hexanedinitrile (1/1)
• Formula: C53 H61.18 Br0.82 N2 O10
• Calculated formula: C52.9988 H61.1838 Br0.8153 N2 O9.9997
• Title of publication: Crystal structure and supramolecular features of a host–guest inclusion complex based on A1/A2-hetero-difunctionalized pillar[5]arene
• Authors of publication: Vinodh, Mickey; Al-Azemi, Talal F.
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 10
• a: 11.9686 ± 0.0012 Å
• b: 21.18 ± 0.002 Å
• c: 20.107 ± 0.002 Å
• α: 90°
• β: 92.659 ± 0.007°
• γ: 90°
• Cell volume: 5091.5 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0951
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1479
• Weighted residual factors for all reflections included in the refinement: 0.1702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No