Information card for entry 1542312

Structure parameters

• Formula: C230 H132 F24 N37 O28 P3 S2 Zn4
• Calculated formula: C230 H132 F24 N37 O28 P3 S2 Zn4
• SMILES: [Zn]12345[N](c6ccc(cc6)N6C(=O)c7ccc8C(=O)N(C(=O)c9ccc(C6=O)c7c89)c6ccc(cc6)[N]6[Zn]789([n]%10c(C=6)cccc%10)[N](c6ccc(N%10C(=O)c%11ccc%12C(=O)N(c%13ccc([N]%14[Zn]%15%16([N](c%17ccc(cc%17)N%17C(=O)c%18ccc%19C(=O)N(C(=O)c%20ccc(C%17=O)c%18c%19%20)c%17ccc(cc%17)[N]%17[Zn]%18%19([n]%20c(C=%17)cccc%20)([N](c%17ccc(cc%17)N%17C(=O)c%20ccc%21C(=O)N(C(=O)c%22ccc(C%17=O)c%20c%21%22)c%17ccc(cc%17)[N]4=Cc4[n]5cccc4)=Cc4[n]%18cccc4)[N](c4ccc(cc4)N4C(=O)c5ccc%17C(=O)N(C(=O)c%18ccc(C4=O)c5c%17%18)c4ccc(cc4)[N]8=Cc4[n]9cccc4)=Cc4[n]%19cccc4)=Cc4[n]%15cccc4)([N](c4ccc(cc4)N4C(=O)c5ccc8C(=O)N(C(=O)c9ccc(C4=O)c5c89)c4ccc(cc4)[N]2=Cc2[n]3cccc2)=Cc2[n]%16cccc2)[n]2c(C=%14)cccc2)cc%13)C(=O)c2ccc(C%10=O)c%11c%122)cc6)=Cc2[n]7cccc2)=Cc2[n]1cccc2.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].S(=O)(=O)(C(F)(F)F)N=S([O-])(=O)C(F)(F)F
• Title of publication: Catenation and encapsulation induce distinct reconstitutions within a dynamic library of mixed-ligand Zn4L6cages
• Authors of publication: Black, Samuel P.; Wood, Daniel M.; Schwarz, Felix B.; Ronson, Tanya K.; Holstein, Julian J.; Stefankiewicz, Artur R.; Schalley, Christoph A.; Sanders, Jeremy. K. M.; Nitschke, Jonathan R.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 4
• Pages of publication: 2614
• a: 29.307 ± 0.005 Å
• b: 45.11 ± 0.009 Å
• c: 26.896 ± 0.006 Å
• α: 90°
• β: 91.52 ± 0.03°
• γ: 90°
• Cell volume: 35545 ± 12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• 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: 0.2138
• Residual factor for significantly intense reflections: 0.1969
• Weighted residual factors for significantly intense reflections: 0.5204
• Weighted residual factors for all reflections included in the refinement: 0.5324
• Goodness-of-fit parameter for all reflections included in the refinement: 2.255
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No