Information card for entry 7244192

Structure parameters

• Formula: C112 H134 N6 O20
• Calculated formula: C112 H134 N6 O20
• Title of publication: External-stimulus-triggered conformational inversion of mechanically self-locked pseudo[1]catenane and gemini-catenanes based on A1/A2-alkyne–azide-difunctionalized pillar[5]arenes
• Authors of publication: Al-Azemi, Talal F.; Vinodh, Mickey
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 3
• Pages of publication: 1797 - 1806
• a: 12.0845 ± 0.0013 Å
• b: 13.1004 ± 0.0016 Å
• c: 18.589 ± 0.002 Å
• α: 85.241 ± 0.007°
• β: 73.425 ± 0.006°
• γ: 77.684 ± 0.006°
• Cell volume: 2754.9 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2235
• Residual factor for significantly intense reflections: 0.1423
• Weighted residual factors for significantly intense reflections: 0.3504
• Weighted residual factors for all reflections included in the refinement: 0.3949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No