Information card for entry 1566751

Structure parameters

• Formula: C123 H116 F21 N12 O21 Rh4 S7
• Calculated formula: C118 H116 F6 N12 O6 Rh4 S2
• SMILES: c12c3[n]4c5c(cccc5)[n]3[Rh]35678([c]9([c]6([c]7([c]8([c]39C)C)C)C)C)[n]1c1c([n]2[Rh]23674([n]4ccc(C#Cc8c(c(c(c(C)c8C)C#Cc8cc[n](cc8)[Rh]89%10%11%12([c]%13([c]9([c]%11([c]%12([c]8%13C)C)C)C)C)[n]8c9c%11[n](c%12c(cccc%12)[n]%10%11)[Rh]%10%11%12%13([n]9c9c8cccc9)([n]8ccc(C#Cc9c(c(c(c(C)c9C)C#Cc9cc[n]5cc9)C)C)cc8)[c]5([c]%12([c]%13([c]%11([c]%105C)C)C)C)C)C)C)cc4)[c]4([c]2([c]3([c]7([c]64C)C)C)C)C)cccc1.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-]
• Title of publication: Highly selective synthesis and near-infrared photothermal conversion of metalla-Borromean ring and [2]catenane assemblies
• Authors of publication: Dang, Li-Long; Li, Ting-Ting; Zhang, Ting-Ting; Zhao, Ying; Chen, Tian; Gao, Xiang; Ma, Lufang; Jin, Guo-Xin
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 24.6083 ± 0.0008 Å
• b: 12.7106 ± 0.0005 Å
• c: 23.5913 ± 0.0008 Å
• α: 90°
• β: 114.206 ± 0.004°
• γ: 90°
• Cell volume: 6730.2 ± 0.5 ų
• Cell temperature: 249.99 ± 0.1 K
• Ambient diffraction temperature: 249.99 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0945
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.2033
• Weighted residual factors for all reflections included in the refinement: 0.2326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No