Information card for entry 1548200

Structure parameters

• Formula: C512 H320 N120 O8 Pd6 Ru8
• Calculated formula: C512 H320 N120 O8 Pd6 Ru8
• SMILES: [Pd]123[n]4cccc(c5nc6c7ccc[n]8[Ru]9%10%11([n]%12c(c78)c(ccc%12)c6[nH]5)[n]5cccc6c5c5[n]9cccc5c5nc([nH]c65)c5ccc[n]([Pd]67[n]8cccc(c9[nH]c%12c%13ccc[n]%14[Ru]%15%16%17([n]%18cccc%19c%18c%18[n]%15cccc%18c%15[nH]c(nc%19%15)c%15ccc[n]([Pd]%18%19[n]%20cccc(c%21nc%22c%23ccc[n]%24[Ru]%25%26%27([n]%28c(c%23%24)c(ccc%28)c%22[nH]%21)[n]%21cccc%22c%21c%21[n]%25cccc%21c%21nc([nH]c%22%21)c%21ccc[n]([Pd]([n]%22cccc(c%23[nH]c%24c%25ccc[n]%28[Ru]%29%30([n]%31cccc%32c%31c%31[n]%29cccc%31c%29[nH]c(nc%32%29)c%29ccc[n]3c%29)([n]3c(c%25%28)c(ccc3)c%24[n]%23)[n]3cccc%23c3c3[n]%30cccc3c3nc([nH]c%233)c3ccc[n]6c3)c%22)([n]3cccc(c6[nH]c%22c%23ccc[n]%24[Ru]%25%28([n]%29cccc%30c%29c%29[n]%25cccc%29c%25[nH]c(nc%30%25)c%25ccc[n]2c%25)([n]2cccc%25c2c2[n]%28cccc2c2nc([nH]c%252)c2ccc[n]([Pd]%25([n]%28cccc(c%29[nH]c%30c%31ccc[n]%32[Ru]%33%34([n]%35cccc%36c%35c%35[n]%33cccc%35c%33[nH]c(nc%36%33)c%33ccc[n]%19c%33)([n]%19c(c%31%32)c(ccc%19)c%30n%29)[n]%19cccc%29c%19c%19[n]%34cccc%19c%19nc([nH]c%29%19)c%19ccc[n]([Pd]([n]%29cccc(c%30[nH]c%31c%32ccc[n]%10c%32c%10[n]%11cccc%10c%31n%30)c%29)([n]%10cccc(c%11[nH]c%29c%30ccc[n]%31[Ru]%32%33([n]%34cccc%35c%34c%34[n]%32cccc%34c%32[nH]c(nc%35%32)c%32ccc[n]1c%32)([n]1c(c%30%31)c(ccc1)c%29[n]%11)[n]1cccc%11c1c1[n]%33cccc1c1nc([nH]c%111)c1ccc[n]%25c1)c%10)[n]1cccc(c%10[nH]c%11c%25ccc[n]%29[Ru]%30%31([n]%32cccc%33c%32c%32[n]%30cccc%32c%30[nH]c(nc%33%30)c%30ccc[n]%18c%30)([n]%18c(c%25%29)c(ccc%18)c%11n%10)[n]%10cccc%11c%10c%10[n]%31cccc%10c%10nc([nH]c%11%10)c%10ccc[n]7c%10)c1)c%19)c%28)[n]1cccc(c7[nH]c%10c%11ccc[n]%26c%11c%11[n]%27cccc%11c%10n7)c1)c2)[n]1c(c%23%24)c(ccc1)c%22n6)c3)[n]1cccc(c2[nH]c3c6ccc[n]%16c6c6[n]%17cccc6c3n2)c1)c%21)c%20)c%15)[n]1c(c%13%14)c(ccc1)c%12n9)c8)c5)c4.Oc1c(c2c(cc1)cccc2)c1c(O)ccc2c1cccc2.Oc1c(c2c(cc1)cccc2)c1c(O)ccc2c1cccc2.Oc1c(c2c(cc1)cccc2)c1c(O)ccc2c1cccc2.Oc1c(c2c(cc1)cccc2)c1c(O)ccc2c1cccc2
• Title of publication: Homochiral D4-symmetric metal-organic cages from stereogenic Ru(II) metalloligands for effective enantioseparation of atropisomeric molecules
• Authors of publication: Kai Wu; Kang Li; Ya-Jun Hou; Mei Pan; Lu-Yin Zhang; Ling Chen; Cheng-Yong Su
• Journal of publication: Nature Communications
• Year of publication: 2016
• Journal volume: 7
• Pages of publication: 10487
• a: 32.2284 ± 0.0004 Å
• b: 32.2284 ± 0.0004 Å
• c: 38.2801 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 39760.4 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 97
• Hermann-Mauguin space group symbol: I 4 2 2
• Hall space group symbol: I 4 2
• Residual factor for all reflections: 0.1199
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.1898
• Weighted residual factors for all reflections included in the refinement: 0.2375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No