Information card for entry 7040038

Structure parameters

• Formula: C56 H60 F12 N12 O14 Rh2 S4
• Calculated formula: C56 H62 F12 N12 O14 Rh2 S4
• SMILES: c1cc2cc[n]1[Rh]1345([N]#CC)([c]6([c]1([c]3([c]4([c]56C)C)C)C)C)[n]1ccc(C=NNC(=O)c3cc[n](cc3)[Rh]3456([n]7ccc(C=NNC2=O)cc7)([N]#CC)[c]2([c]6([c]5([c]4([c]32C)C)C)C)C)cc1.FC(F)(F)S(=O)(=O)[O-].N#CC.O=S(=O)([O-])C(F)(F)F.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].N#CC
• Title of publication: Self-assembled half-sandwich polyhedral cages via flexible Schiff-base ligands: an unusual macrocycle-to-cage conversion.
• Authors of publication: Liu, Jing-Jing; Lin, Yue-Jian; Li, Zhen-Hua; Jin, Guo-Xin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 35
• Pages of publication: 13675 - 13679
• a: 31.65 ± 0.004 Å
• b: 13.2146 ± 0.0015 Å
• c: 16.8363 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7041.6 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0831
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1438
• Weighted residual factors for all reflections included in the refinement: 0.1615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No