Information card for entry 4110347

Structure parameters

• Formula: C622 H549 Cd16 Cl28 N167 O112
• Calculated formula: C622 H549 Cd16 Cl28 N167 O112
• SMILES: [Cd]12345[n]6c(cccc6)c6[n]1n(cc6)Cc1ccc(cc1)Cn1[n]6[Cd]789([n]%10c(c6cc1)cccc%10)[n]1c(cccc1)c1[n]7n(cc1)Cc1ccc(cc1)Cn1[n]6[Cd]7%10([n]%11c(c6cc1)cccc%11)([n]1c(cccc1)c1[n]7n(cc1)Cc1ccc(cc1)Cn1[n]2c(cc1)c1[n]3cccc1)[n]1n(Cc2ccc(Cn3[n]6[Cd]7%11%12([n]%13c(cccc%13)c6cc3)[n]3c(cccc3)c3[n]7n(cc3)Cc3ccc(cc3)Cn3[n]6[Cd]7%13%14([n]%15n(Cc%16ccc(Cn%17[n]%18[Cd]%19%20%21([n]%22n(Cc%23ccc(Cn%24[n]%25[Cd]%26%27([n]%28c(cccc%28)c%25cc%24)([n]%24n(Cc%25ccc(Cn%28[n]%14c(c%14[n]%13cccc%14)cc%28)cc%25)ccc%24c%13[n]%26cccc%13)[n]%13n(Cc%14ccc(Cn%24[n]%25[Cd]%26%28([n]%29c(cccc%29)c%29[n]%26n(cc%29)Cc%26ccc(cc%26)Cn%26[n]8c(cc%26)c8[n]9cccc8)([n]8c(cccc8)c8[n]%28n(cc8)Cc8ccc(cc8)Cn8[n]9[Cd]%26%28%29([n]%30n(Cc%31ccc(Cn%32[n]%33[Cd]%34%35%36([n]%37n(Cc%38ccc(Cn%39[n]%40[Cd]%41%42([n]%43c(cccc%43)c%40cc%39)([n]%39n(Cc%40ccc(Cn%43[n]%29c(c%29[n]%28cccc%29)cc%43)cc%40)ccc%39c%28[n]%41cccc%28)[n]%28n(Cc%29ccc(Cn%39[n]%40[Cd]%41%43([n]%44c(cccc%44)c%44[n]%41n(cc%44)Cc%41ccc(cc%41)Cn%41[n]4c(cc%41)c4[n]5cccc4)([n]4c(cccc4)c4[n]%43n(cc4)Cc4ccc(cc4)Cn4[n]5[Cd]%41%43%44([n]%45n(Cc%46ccc(Cn%47[n]%48[Cd]%49%50([n]%51n(Cc%52ccc(Cn%53[n]%54[Cd]%55%56([n]%57c(cccc%57)c%54cc%53)([n]%53n(Cc%54ccc(Cn%57[n]%44c(c%44[n]%43cccc%44)cc%57)cc%54)ccc%53c%43[n]%55cccc%43)[n]%43n(Cc%44ccc(Cn%53[n]%12c(c%12[n]%11cccc%12)cc%53)cc%44)ccc%43c%11[n]%56cccc%11)cc%52)ccc%51c%11[n]%49cccc%11)([n]%11c(cccc%11)c%48cc%47)[n]%11n(Cc%12ccc(Cn%43[n]%44[Cd]%47%48([n]%49c(cccc%49)c%49[n]%47n(cc%49)Cc%47ccc(cc%47)Cn%47[n]%35c(cc%47)c%35[n]%36cccc%35)([n]%35c(cccc%35)c%44cc%43)[n]%35c(cccc%35)c%35[n]%48n(cc%35)Cc%35ccc(cc%35)Cn%35[n]%20c(cc%35)c%20[n]%21cccc%20)cc%12)ccc%11c%11[n]%50cccc%11)cc%46)ccc%45c%11[n]%41cccc%11)[n]%11c(c5cc4)cccc%11)[n]4c(cccc4)c%40cc%39)cc%29)ccc%28c4[n]%42cccc4)cc%38)ccc%37c4[n]%34cccc4)[n]4c(cccc4)c%33cc%32)cc%31)ccc%30c4[n]%26cccc4)[n]4c(c9cc8)cccc4)[n]4c(cccc4)c%25cc%24)cc%14)ccc%13c4[n]%27cccc4)cc%23)ccc%22c4[n]%19cccc4)[n]4c(cccc4)c%18cc%17)cc%16)ccc%15c4[n]7cccc4)[n]4c(c6cc3)cccc4)cc2)ccc1c1[n]%10cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC
• Title of publication: High-nuclearity Homoleptic and Heteroleptic Coordination Cages Based on Tetra-Capped Truncated Tetrahedral and Cuboctahedral Metal Frameworks
• Authors of publication: Stephen P. Argent; Harry Adams; Thomas Riis-Johannessen; John C. Jeffery; Lindsay P. Harding; Michael D. Ward
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 72 - 73
• a: 29.7224 ± 0.0008 Å
• b: 30.1896 ± 0.0008 Å
• c: 52.4872 ± 0.0013 Å
• α: 87.581 ± 0.001°
• β: 79.978 ± 0.001°
• γ: 70.105 ± 0.001°
• Cell volume: 43603 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1489
• Residual factor for significantly intense reflections: 0.1269
• Weighted residual factors for significantly intense reflections: 0.3487
• Weighted residual factors for all reflections included in the refinement: 0.382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.396
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No