Information card for entry 4108280

Structure parameters

• Formula: C433 H375 Cd12 Cl24 N109 O98
• Calculated formula: C432 H371 Cd12 Cl20 N109 O82
• SMILES: [Cd]1234([n]5ccccc5c5[n]1n(cc5)Cc1c(c5c(c(c1C)Cn1[n]6[Cd]789([n]%10ccccc%10c%10[n]7n(cc%10)Cc7ccc(cc7)Cn7[n]%10[Cd]%11%12%13([n]%14ccccc%14c%14[n]%11n(cc%14)Cc%11c(c%14c(c(c%11C)Cn%11[n]%15[Cd]%16%17([n]%18ccccc%18c%15cc%11)([n]%11ccccc%11c%11[n]%16n(cc%11)Cc%11ccc(cc%11)Cn%11[n]%15[Cd]%16%18([n]%19c(cccc%19)c%19[n]%16n(cc%19)Cc%16c(c%19c(c(c%16C)Cn%16[n]%20[Cd]%21%22%23([n]%24ccccc%24c%20cc%16)[n]%16ccccc%16c%16[n]%21n(cc%16)Cc%16ccc(cc%16)Cn%16[n]%20[Cd]%21%24([n]%25ccccc%25c%25[n]%21n(cc%25)Cc%21ccc(cc%21)Cn%21[n]%25[Cd]%26%27([n]%28ccccc%28c%28[n]%26n(cc%28)C%14)([n]%14ccccc%14c%14[n]%27n(cc%14)Cc%14ccc(Cn%26[n]%23c(c%23[n]%22cccc%23)cc%26)cc%14)[n]%14ccccc%14c%25cc%21)([n]%14ccccc%14c%20cc%16)[n]%14ccccc%14c%14[n]%24n(cc%14)Cc%14c(c(c(c(c%14C)Cn%14[n]%16[Cd]%20%21([n]%22ccccc%22c%22[n]%20n(cc%22)Cc%20ccc(cc%20)Cn%20[n]%13c(c%13[n]%12cccc%13)cc%20)([n]%12ccccc%12c%12[n]%21n(cc%12)Cc%12ccc(cc%12)Cn%12[n]9c(c9[n]8cccc9)cc%12)[n]8c(cccc8)c%16cc%14)C)Cn8[n]9[Cd]%12%13%14([n]%16ccccc%16c9cc8)[n]8ccccc8c8[n]%12n(cc8)Cc8ccc(cc8)Cn8[n]9[Cd]%12%16([n]%20ccccc%20c%20[n]%12n(cc%20)C%19)([n]%12ccccc%12c9cc8)[n]8ccccc8c8[n]%16n(cc8)Cc8ccc(cc8)Cn8[n]9[Cd]%12%16([n]%19ccccc%19c%19[n]%12n(cc%19)C5)([n]5ccccc5c5[n]%16n(cc5)Cc5ccc(cc5)Cn5[n]%14c(c%12[n]%13cccc%12)cc5)[n]5ccccc5c9cc8)C)C)C)([n]5ccccc5c5[n]%18[nH]cc5)[n]5ccccc5c%15cc%11)[n]5ccccc5c5[n]%17n(cc5)Cc5ccc(cc5)Cn5ccc(c8[n]2cccc8)[n]35)C)C)[n]2ccccc2c%10cc7)[n]2ccccc2c6cc1)C)C)[n]1ccccc1c1[n]4n(cc1)Cc1ccccc1.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-].O=N(=O)C
• Title of publication: Mixed-Ligand Molecular Paneling: Dodecanuclear Cuboctahedral Coordination Cages Based on a Combination of Edge-Bridging and Face-Capping Ligands
• Authors of publication: Nawal K. Al-Rasbi; Ian S. Tidmarsh; Stephen P. Argent; Harry Adams; Lindsay P. Harding; Michael D. Ward
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 11641 - 11649
• a: 37.22 ± 0.007 Å
• b: 37.22 ± 0.007 Å
• c: 43.77 ± 0.009 Å
• α: 90°
• β: 90.1 ± 0.03°
• γ: 90°
• Cell volume: 60636 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.2095
• Residual factor for significantly intense reflections: 0.134
• Weighted residual factors for significantly intense reflections: 0.3464
• Weighted residual factors for all reflections included in the refinement: 0.3812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No