Information card for entry 1558594

Structure parameters

• Formula: C160 H184 F12 Ir4 N20 O26 S4
• Calculated formula: C125 H112 F3 Ir4 N16 O11 S
• Title of publication: Selective synthesis and structural transformation between a molecular ring-in-ring architecture and an abnormal trefoil knot
• Authors of publication: Dang, Li-Long; Gao, Xiang; Lin, Yue-Jian; Jin, Guo-Xin
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 30.1831 ± 0.0013 Å
• b: 15.0508 ± 0.0008 Å
• c: 33.4363 ± 0.0015 Å
• α: 90°
• β: 103.152 ± 0.002°
• γ: 90°
• Cell volume: 14791 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0911
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.21
• Weighted residual factors for all reflections included in the refinement: 0.2278
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No