Information card for entry 7108453

Structure parameters

• Formula: C162 H144 N36 Ni4 O10 S
• Calculated formula: C162 H144 N36 Ni4 O10 S
• SMILES: c12ccc(cc1)CNC(=O)NCc1ccc([N]3=Cc4[n](cccc4)[Ni]4563[N](c3ccc(cc3)CNC(=O)NCc3ccc([N]7=Cc8[n](cccc8)[Ni]89%107[N](c7ccc(cc7)CNC(=O)NCc7ccc([N]%11[Ni]%12%13([N]2=Cc2[n]%13cccc2)([n]2c(cccc2)C=[N]%12c2ccc(cc2)CNC(=O)NCc2ccc(cc2)[N]2=Cc%12cccc[n]%12[Ni]%12%132([N](c2ccc(CNC(=O)NCc%14ccc([N]6=Cc6[n]5cccc6)cc%14)cc2)=Cc2cccc[n]%122)[N](c2ccc(CNC(=O)NCc5ccc([N]%10=Cc6[n]9cccc6)cc5)cc2)=Cc2cccc[n]%132)[n]2c(C=%11)cccc2)cc7)=Cc2[n]8cccc2)cc3)=Cc2[n]4cccc2)cc1.O=S(=O)([O-])[O-]
• Title of publication: Sulfate-templated self-assembly of new M4L6 tetrahedral metal organic cages
• Authors of publication: Song Yi; Valentina Brega; Burjor Captain; Angel E. Kaifer
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 10295
• a: 25.0734 ± 0.0012 Å
• b: 25.0734 ± 0.0012 Å
• c: 19.3734 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10547.8 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1634
• Weighted residual factors for all reflections included in the refinement: 0.1754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No