Information card for entry 4127128

Structure parameters

• Formula: C240 H264 Cl6 Mn6 N12 O55.5 Zr12
• Calculated formula: C240 H264 Cl6 Mn6 N12 O55.5 Zr12
• SMILES: [C@H]12[C@@H](CCCC1)[N]1=Cc3cc4cc(c3O[Mn]31([N]2=Cc1c(O3)c(cc(c1)C1=[O][Zr]2356789([cH]%10[cH]9[cH]5[cH]3[c]2%10)[O]2[Zr]359%10%11(O1)([cH]1[cH]3[cH]5[cH]9[cH]%111)([O]=C1c3cc5C=[N]9[C@H]%11[C@H]([N]%12=Cc%13cc(C%14=[O][Zr]%15%16%17%18%19%20%21([OH][Zr]%22%23%24%25%26%27([cH]%28[cH]%22[cH]%23[cH]%24[cH]%25%28)(O%14)[O]%15[Zr]%14%15%22%23%24([O]=C(c%25cc%28C=[N]%29[C@H]%30[C@H]([N]%31=Cc%32cc(C%33=[O][Zr]%34%35%36%37%38%39%40(OC(=[O][Zr]%41%42%43%44%45%46(OC4=[O][Zr]4%47%48%49([cH]%50[cH]4[cH]%48[cH]%49[cH]%47%50)(O%33)([O]%37%43)([OH]%39)[OH]%44)([cH]4[cH]%46[cH]%42[cH]%41[cH]4%45)[OH]%38)c4cc(c%33c(C=[N]%37[C@H]%38[C@@H](CCCC%38)[N]%38=Cc%39cc(cc(c%39O[Mn]%37%38(O%33)[OH2])C(C)(C)C)C%33=[O][Zr]%37%38%39%41%42%43%44(OC(=[O][Zr]%45%46%47%48%49%50([cH]%51[cH]%48[cH]%49[cH]%45[cH]%50%51)([O]=C(c%45cc%48C=[N]%49[C@H]%50[C@H]([N]%51=Cc%52cc(C(=[O]%26)O%24)cc(c%52O[Mn]%49%51Oc%48c(c%45)C(C)(C)C)C(C)(C)C)CCCC%50)O[Zr]%24%26%45%48(O%33)([cH]%33[cH]%24[cH]%26[cH]%45[cH]%48%33)([O]%43%46)([OH]%47)[OH]%42)[OH]%41)c%24cc(c%26c(C=[N]%33[C@H]%41[C@@H](CCCC%41)[N]%41=Cc%43cc(cc(c%43O[Mn]%33%41(O%26)[OH2])C(C)(C)C)C(=[O]8)O[Zr]8%26%33%412([cH]2[cH]8[cH]%26[cH]%33[cH]%412)(O1)([OH]%10)[OH]7)c%24)C(C)(C)C)[cH]1[cH]%44[cH]%39[cH]%38[cH]%371)c4)C(C)(C)C)[cH]1[cH]%34[cH]%35[cH]%36[cH]%401)cc(c%32O[Mn]%29%31Oc%28c(c%25)C(C)(C)C)C(C)(C)C)CCCC%30)O%20)([cH]1[cH]%14[cH]%15[cH]%22[cH]%231)([OH]%21)[OH]%27)[cH]1[cH]%16[cH]%17[cH]%18[cH]%191)cc(c%13O[Mn]9%12Oc5c(c3)C(C)(C)C)C(C)(C)C)CCCC%11)[OH]6)C(C)(C)C)[OH2])C(C)(C)C.O.[Cl-].[Cl-].[Cl-].[Cl-].[Cl-].[Cl-]
• Title of publication: Design and Assembly of Chiral Coordination Cages for Asymmetric Sequential Reactions.
• Authors of publication: Jiao, Jingjing; Tan, Chunxia; Li, Zijian; Liu, Yan; Han, Xing; Cui, Yong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• a: 33.9622 ± 0.0003 Å
• b: 33.9622 ± 0.0003 Å
• c: 83.175 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 83084 ± 2 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 7
• Space group number: 155
• Hermann-Mauguin space group symbol: R 3 2
• Hall space group symbol: R 3 2"
• Residual factor for all reflections: 0.1716
• Residual factor for significantly intense reflections: 0.1242
• Weighted residual factors for significantly intense reflections: 0.3039
• Weighted residual factors for all reflections included in the refinement: 0.3724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.232
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No