Information card for entry 4128337

Structure parameters

• Formula: C44 H50 F6 Ir2 N8 O6 S2
• Calculated formula: C44 H50 F6 Ir2 N8 O6 S2
• SMILES: c12[n]3c4c(cccc4)[n]1[Ir]1456([c]7([c]1([c]4([c]5([c]67C)C)C)C)C)([n]1c2[n]([Ir]24563([c]3([c]2([c]4([c]5([c]63C)C)C)C)C)[N]#CC)c2ccccc12)[N]#CC.FC(F)(S(=O)(=O)[O-])F.N#CC.FC(F)(F)S(=O)(=O)[O-].N#CC
• Title of publication: Reversible Structural Transformation between a Molecular Solomon Link and an Unusual Unsymmetrical Trefoil Knot.
• Authors of publication: Zhang, Hai-Ning; Gao, Wen-Xi; Lin, Yue-Jian; Jin, Guo-Xin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 40
• Pages of publication: 16057 - 16063
• a: 9.0059 ± 0.0005 Å
• b: 23.0531 ± 0.0013 Å
• c: 11.8913 ± 0.0007 Å
• α: 90°
• β: 91.56 ± 0.002°
• γ: 90°
• Cell volume: 2467.9 ± 0.2 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: 0.0726
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.1845
• Weighted residual factors for all reflections included in the refinement: 0.1878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No