Information card for entry 1566952

Structure parameters

• Formula: C39 H34 N2 O6 S2
• Calculated formula: C39 H34 N2 O6 S2
• Title of publication: Docking rings in a solid: reversible assembling of pseudorotaxanes inside a zirconium metal–organic framework
• Authors of publication: Li, Xia; Xie, Jialin; Du, Zhenglin; Jiang, Long; Li, Guangqin; Ling, Sanliang; Zhu, Kelong
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 9.9015 ± 0.0003 Å
• b: 11.8523 ± 0.0004 Å
• c: 14.5872 ± 0.0004 Å
• α: 93.222 ± 0.002°
• β: 99.421 ± 0.002°
• γ: 100.578 ± 0.001°
• Cell volume: 1653.52 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0893
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1626
• Weighted residual factors for all reflections included in the refinement: 0.1751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No