Information card for entry 1540023

Structure parameters

• Formula: C625 H509 B25 Cd12 F142 N145 O3 P7 Ru4
• Calculated formula: C625 H507 B5 Cd12 F26 N145 O3 P Ru4
• SMILES: [Cd]12345[n]6c(cccc6)c6[n]1n(cc6)Cc1ccc(cc1)Cn1[n]6[Ru]789([n]%10c(cccc%10)c%10[n]7n(cc%10)Cc7ccc(cc7)Cn7[n]%10[Cd]%11%12%13([n]%14c(cccc%14)c%10cc7)[n]7c(cccc7)c7[n]%11n(cc7)Cc7ccc(Cn%10[n]%11[Cd]%14%15%16([n]%17c(cccc%17)c%17[n]%14n(cc%17)Cc%14ccc(Cn%17[n]%18[Ru]%19%20%21([n]%22c(cccc%22)c%18cc%17)[n]%17c(cccc%17)c%17[n]%19n(cc%17)Cc%17ccc(cc%17)Cn%17[n]%18[Cd]%19%22%23([n]%24c(cccc%24)c%24[n]%19n(cc%24)Cc%19ccc(Cn%24[n]%25[Cd]%26%27([n]%28c(cccc%28)c%28[n]%26n(cc%28)Cc%26ccc(Cn%28[n]%29[Cd]%30%31([n]%32c(cccc%32)c%29cc%28)([n]%28c(cccc%28)c%28[n]%30n(cc%28)Cc%28ccc(Cn%29[n]%30[Ru]%32%33%34([n]%35c(cccc%35)c%35[n]%32n(cc%35)Cc%32ccc(cc%32)Cn%32[n]%35[Cd]%36%37%38([n]%39c(cccc%39)c%35cc%32)[n]%32c(cccc%32)c%32[n]%36n(cc%32)Cc%32ccc(Cn%35[n]%36[Cd]%39%40([n]%41c(cccc%41)c%36cc%35)([n]%35c(cccc%35)c%35[n]%39n(cc%35)Cc%35ccc(Cn%36[n]%39[Cd]%41%42([n]%43c(cccc%43)c%39cc%36)([n]%36c(cccc%36)c%36[n]%41n(cc%36)Cc%36ccc(Cn%39[n]%38c(c%38[n]%37cccc%38)cc%39)c%37c%36cccc%37)[n]%36c(cccc%36)c%36[n]%42n(cc%36)Cc%36ccc(Cn%37[n]%21c(c%21[n]%20cccc%21)cc%37)cc%36)c%20c%35cccc%20)[n]%20c(cccc%20)c%20[n]%40n(cc%20)Cc%20ccc(Cn%21[n]%35[Ru]%36%37([n]%38c(cccc%38)c%38[n]%36n(cc%38)Cc%36ccc(cc%36)Cn%36[n]%38[Cd]%39%40([n]%41c(cccc%41)c%41[n]%39n(cc%41)Cc%39ccc(Cn%41[n]%42[Cd]%43%44([n]%45c(cccc%45)c%45[n]%43n(cc%45)Cc%43ccc(Cn%45[n]3c(c3[n]2cccc3)cc%45)c2c%43cccc2)([n]2c(cccc2)c%42cc%41)[n]2c(cccc2)c2[n]%44n(cc2)Cc2ccc(cc2)Cn2[n]%34c(c3[n]%33cccc3)cc2)c2c%39cccc2)([n]2c(cccc2)c2[n]%40n(cc2)Cc2ccc(Cn3[n]5c(c5[n]4cccc5)cc3)c3c2cccc3)[n]2ccccc2c%38cc%36)([n]2c(cccc2)c%35cc%21)[n]2c(cccc2)c2[n]%37n(cc2)Cc2ccc(cc2)Cn2[n]3[Cd]45([n]%21c(cccc%21)c%21[n]4n(cc%21)Cc4ccc(Cn%21[n]%13c(c%13[n]%12cccc%13)cc%21)c%12c4cccc%12)([n]4c(cccc4)c4[n]5n(cc4)Cc4ccc(Cn5[n]%16c(c%12[n]%15cccc%12)cc5)c5c4cccc5)[n]4c(cccc4)c3cc2)cc%20)c2c%32cccc2)[n]2c(cccc2)c%30cc%29)cc%28)[n]2c(cccc2)c2[n]%31n(cc2)Cc2ccc(Cn3[n]%23c(c4[n]%22cccc4)cc3)c3c2cccc3)c2c%26cccc2)([n]2c(cccc2)c%25cc%24)[n]2c(cccc2)c2[n]%27n(cc2)Cc2ccc(Cn3[n]9c(c4[n]8cccc4)cc3)cc2)c2c%19cccc2)[n]2c(cccc2)c%18cc%17)cc%14)[n]2c(cccc2)c%11cc%10)c2c7cccc2)[n]2c(cccc2)c6cc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].N(=O)(=O)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O.[B](F)(F)(F)[F-]
• Title of publication: Imposing control on self-assembly: rational design and synthesis of a mixed-metal, mixed-ligand coordination cage containing four types of component
• Authors of publication: Metherell, Alexander J.; Ward, Michael D.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 2
• Pages of publication: 910
• a: 30.518 ± 0.002 Å
• b: 31.449 ± 0.002 Å
• c: 54.722 ± 0.004 Å
• α: 81.113 ± 0.004°
• β: 76.27 ± 0.004°
• γ: 68.114 ± 0.004°
• Cell volume: 47215 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2488
• Residual factor for significantly intense reflections: 0.1639
• Weighted residual factors for significantly intense reflections: 0.3963
• Weighted residual factors for all reflections included in the refinement: 0.4363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.251
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No