Information card for entry 7040042

Structure parameters

• Formula: C79 H101 F12 N11 O24 Rh4 S4
• Calculated formula: C77 H86 F12 N10 O24 Rh4 S4
• SMILES: [Rh]123456([n]7ccc(cc7)C(=O)NN=Cc7cc[n]([Rh]89%10%11%12([O]=C%13O[Rh]%14%15%16%17([n]%18ccc(C(=O)NN=Cc%19cc[n]([Rh]%20%21%22%23%24(OC(=[O]2)C(=[O]1)O%20)[c]1([c]%21([c]%22([c]%23([c]%241C)C)C)C)C)cc%19)cc%18)(OC%13=[O]8)[c]1([c]%14([c]%15([c]%16([c]%171C)C)C)C)C)[c]1([c]9([c]%10([c]%11([c]%121C)C)C)C)C)cc7)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.O=S(=O)([O-])C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[O-]S(=O)(=O)C(F)(F)F.C(#N)C.C(#N)C.CO.O
• 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: 14.4394 ± 0.0011 Å
• b: 24.988 ± 0.0019 Å
• c: 27.232 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9825.6 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0777
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No