Information card for entry 1559070

Structure parameters

• Formula: C640 H644 B24 Cd12 F96 N188 O4
• Calculated formula: C480 H396 Cd12 N108 O4
• SMILES: [Cd]12345[n]6c(cccc6)c6ccn(Cc7c(C)c8Cn9ccc%10c%11cccc[n]%11[Cd]%11%12%13([n]%14c(cccc%14)c%14ccn(Cc%15ccc(Cn%16ccc%17c%18cccc[n]%18[Cd]%18%19%20([n]%21c(cccc%21)c%21ccn(Cc%22c(c%23Cn%24ccc%25c%26cccc[n]%26[Cd]%26%27([n]%28c(cccc%28)c%28ccn(Cc%29ccc(Cn%30ccc(c%31cccc[n]4%31)[n]5%30)c4c%29cccc4)[n]%26%28)([n]%24%25)[n]4c(cccc4)c4ccn(Cc5ccc(Cn%24ccc%25c%26cccc[n]%26[Cd]%26%28([n]%29c(cccc%29)c%29ccn(Cc%30c(c%31Cn%32ccc%33c%34cccc[n]%34[Cd]%34%35%36([n]%37c(cccc%37)c%37ccn(Cc%38ccc(Cn%39ccc%40c%41cccc[n]%41[Cd]%41%42([n]%43c(cccc%43)c%43ccn(Cc(c7C)c8C)[n]%41%43)([n]7c(cccc7)c7ccn(Cc8ccc(Cn%41ccc%43c%44cccc[n]%44[Cd]%44%45([n]%46c(cccc%46)c%46ccn(Cc%47c(c(Cn%48ccc%49c%50cccc[n]%50[Cd]%50%51([n]%52c(cccc%52)c%52ccn(Cc%53ccc(Cn%54ccc(c%55cccc[n]%12%55)[n]%13%54)c%12c%53cccc%12)[n]%50%52)([n]%48%49)[n]%12c(cccc%12)c%12ccn(Cc%13ccc(Cn%48ccc(c%49cccc[n]%18%49)[n]%20%48)c%18c%13cccc%18)[n]%51%12)c(c(Cn%12ccc%13c%18cccc[n]%18[Cd]%18%20%48([n]%49c(cccc%49)c%49ccn(Cc%50ccc(Cn%51ccc%52c%53cccc[n]%53[Cd]%53%54([n]%55c(cccc%55)c%55ccn(Cc(c%23C)c%22C)[n]%53%55)([n]%22c(cccc%22)c%22ccn(Cc%23ccc(Cn%53ccc%55c%56cccc[n]%56[Cd]%56%57([n]%58c(cccc%58)c%58ccn(Cc(c%31C)c%30C)[n]%56%58)([n]%30c(cccc%30)c%30ccn(Cc%31ccc(Cn%56ccc(c%58cccc[n]%20%58)[n]%48%56)c%20c%31cccc%20)[n]%57%30)[n]%53%55)c%20c%23cccc%20)[n]%54%22)[n]%51%52)c%20c%50cccc%20)[n]%18%49)[n]%12%13)c%47C)C)C)[n]%44%46)([n]%12c(cccc%12)c%12ccn(Cc%13ccc(Cn%18ccc(c%20cccc[n]%35%20)[n]%36%18)c%18c%13cccc%18)[n]%45%12)[n]%41%43)c%12c8cccc%12)[n]%427)[n]%39%40)c7c%38cccc7)[n]%34%37)[n]%32%33)C)[n]%26%29)([n]%24%25)[n]7c(cccc7)c7ccn(Cc8ccc(Cn%12ccc(c%13cccc[n]1%13)[n]3%12)c1c8cccc1)[n]%287)c1c5cccc1)n%274)C)n%19%21)[n]%16%17)c1c%15cccc1)[n]%11%14)[n]9%10)[n]26.O.O.O.O
• Title of publication: A family of diastereomeric dodecanuclear coordination cages based on inversion of chirality of individual triangular cyclic helicate faces
• Authors of publication: Argent, Stephen P.; Jackson, Fiona C.; Chan, Ho Man; Meyrick, Sam; Taylor, Christopher G. P.; Ronson, Tanya K.; Rourke, Jonathan P.; Ward, Michael D.
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 42.9589 ± 0.0006 Å
• b: 42.9589 ± 0.0006 Å
• c: 42.9589 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 79279.2 ± 1.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 196
• Hermann-Mauguin space group symbol: F 2 3
• Hall space group symbol: F 2 2 3
• Residual factor for all reflections: 0.1246
• Residual factor for significantly intense reflections: 0.1104
• Weighted residual factors for significantly intense reflections: 0.2944
• Weighted residual factors for all reflections included in the refinement: 0.3288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.791
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No