Information card for entry 4124903

Structure parameters

• Formula: C352 H480 B32 F32 Fe12 N104 O72 Pd6
• Calculated formula: C352 H480 B32 F32 Fe12 N104 O72 Pd6
• SMILES: [B]123O[N]4=C(C(CC)=[N]5O[B]6(O[N]7=C(C(=[N](O1)[Fe]1457[N](O2)=C(C(=[N]1O6)CC)CC)CC)CC)c1c[n](ccc1)[Pd]12[n]4cccc([B]56O[N]7=C(C(=[N]8O[B]9(c%10c[n](ccc%10)[Pd]%10%11[n]%12cc([B]%13%14O[N]%15=C(C(CC)=[N]%16[Fe]%17%18%19%15[N](=C(C(CC)=[N]%17O[B](c%15c[n](ccc%15)[Pd]%15([n]%17cc3ccc%17)[n]3cc([B]%17%20O[N]%21[Fe]%22%23%24%25[N](O[B](O[N]%22=C(C(=[N]%23O%17)CC)CC)(O[N]%25=C(C(=[N]%24O%20)CC)CC)c%17ccc[n](c%17)[Pd]%17([n]%20cc([B]%22%23O[N]%24=C(C(CC)=[N]%25O[B]%26(O[N]%27=C(C(CC)=[N](O%22)[Fe]%22%24%25%27[N](O%26)=C(C(=[N]%22O%23)CC)CC)CC)c%22c[n](ccc%22)[Pd]([n]%22cc([B]%23%24O[N]%25=C(C(CC)=[N]%26[Fe]%27%28%29%25[N](=C(C(CC)=[N]%27O[B](O%26)(O[N]%28=C(C(=[N]%29O%24)CC)CC)c%24c[n]%10ccc%24)CC)O%23)CC)ccc%22)([n]%10cc([B]%22%23O[N]%24=C(C(CC)=[N]%25[Fe]%26%27%28%24[N](=C(C(CC)=[N]%26O%22)CC)O[B](c%22c[n](ccc%22)[Pd]([n]%22cc([B]%24%26O[N]%29=C(C(CC)=[N]%30O[B]%31(O[N]%32=C(C(CC)=[N]([Fe]%33%29%30%32[N](=C(C(CC)=[N]%33O%31)CC)O%26)O%24)CC)c%24ccc[n]%17c%24)CC)ccc%22)([n]%17cc([B]%22%24O[N]%26=C(C(CC)=[N]%29[Fe]%30%31%32%26[N](=C(C(CC)=[N]%30O%22)CC)O[B](O%29)(O[N]%32=C(C(CC)=[N]%31O%24)CC)c%22c[n]%15ccc%22)CC)ccc%17)[n]%15cc([B]%17%22O[N]%24[Fe]%26%29%30%31[N](O[B](O[N]%26=C(C=%24CC)CC)(O[N]%29=C(C(=[N]%31O%22)CC)CC)c%22c[n]%11ccc%22)=C(C(CC)=[N]%30O%17)CC)ccc%15)(O%25)O[N]%28=C(C(CC)=[N]%27O%23)CC)CC)ccc%10)[n]%10cc([B]%11%15O[N]%17[Fe]%22%23%24%25[N](O[B](O[N]%22=C(C(=[N]%23O%11)CC)CC)(O[N]%25=C(C(=[N]%24O%15)CC)CC)c%11ccc[n]2c%11)=C(C=%17CC)CC)ccc%10)CC)ccc%20)[n]2cc([B]%10%11O[N]%15[Fe]%17%20%22%23[N](O[B](O[N]%20=C(C(=[N]%23O%10)CC)CC)(O[N]%22=C(C=%15CC)CC)c%10c[n]1ccc%10)=C(C(=[N]%17O%11)CC)CC)ccc2)=C(C=%21CC)CC)ccc3)(O%16)O[N]%18=C(C(CC)=[N]%19O%14)CC)CC)O%13)CC)ccc%12)O[N]1=C(C(CC)=[N](O5)[Fe]2781[N](=C(C(CC)=[N]2O6)CC)O9)CC)CC)CC)c4)CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].N#CC.N#CC.N#CC.N#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].N#CC.N#CC.N#CC.N#CC
• Title of publication: Ligand Aspect Ratio as a Decisive Factor for the Self-Assembly of Coordination Cages.
• Authors of publication: Jansze, Suzanne M.; Cecot, Giacomo; Wise, Matthew D.; Zhurov, Konstantin O.; Ronson, Tanya K.; Castilla, Ana M.; Finelli, Alba; Pattison, Philip; Solari, Euro; Scopelliti, Rosario; Zelinskii, Genrikh E.; Vologzhanina, Anna V.; Voloshin, Yan Z.; Nitschke, Jonathan R.; Severin, Kay
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 6
• Pages of publication: 2046 - 2054
• a: 40.4082 ± 0.0007 Å
• b: 31.9967 ± 0.0004 Å
• c: 48.1377 ± 0.001 Å
• α: 90°
• β: 112.142 ± 0.003°
• γ: 90°
• Cell volume: 57649 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0928
• Residual factor for significantly intense reflections: 0.0808
• Weighted residual factors for significantly intense reflections: 0.2266
• Weighted residual factors for all reflections included in the refinement: 0.2411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.69561 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No