Information card for entry 4117952

Structure parameters

• Common name: 1a
• Formula: C138 H120 N36 Ni4 O10 S
• Calculated formula: C138 H120 N36 Ni4 O10 S
• SMILES: c1cccc2[n]1[Ni]1345[n]6ccccc6c6ccc(c[n]46)CNC(=O)NCc4ccc6[n](c4)[Ni]478([n]9ccccc69)[n]6ccccc6c6[n]4cc(cc6)CNC(=O)NCc4ccc6c9cccc[n]9[Ni]9%10([n]%11c(c%12[n]9cccc%12)ccc(c%11)CNC(=O)NCc9ccc(c%11cccc[n]1%11)[n]5c9)([n]1ccccc1c1[n]%10cc(cc1)CNC(=O)NCc1ccc5c9cccc[n]9[Ni]9%10([n]%11c(c%12[n]9cccc%12)ccc(c%11)CNC(=O)NCc9ccc2[n]3c9)([n]2ccccc2c2[n]%10cc(cc2)CNC(=O)NCc2ccc(c3cccc[n]73)[n]8c2)[n]5c1)[n]6c4.[O-]S(=O)(=O)[O-]
• Title of publication: Urea-Functionalized M4L6 Cage Receptors: Anion-Templated Self-Assembly and Selective Guest Exchange in Aqueous Solutions
• Authors of publication: Radu Custelcean; Peter V. Bonnesen; Nathan C. Duncan; Xiaohua Zhang; Lori A. Watson; Gary Van Berkel; Whitney B. Parson; Benjamin P. Hay
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 8525 - 8534
• a: 27.4685 ± 0.0019 Å
• b: 27.4685 ± 0.0019 Å
• c: 19.581 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 12795 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No