Information card for entry 4117951

Structure parameters

• Common name: 2c
• Formula: C188 H216 Mo N36 O23 Zn4
• Calculated formula: C188 H216 Mo N36 O23 Zn4
• SMILES: [Mo](=O)(=O)([O-])[O-].[Zn]12345[n]6ccc(cc6c6[n]1cc(cc6)CNC(=O)NCc1ccc6[n]([Zn]789([n]%10ccc(cc%10c%10[n]7cc(cc%10)CNC(=O)NCc7ccc%10[n]([Zn]%11%12([n]%13ccc(cc%13c%13[n]%11cc(cc%13)CNC(=O)NCc%11ccc%13[n]([Zn]%14%15([n]%16ccc(cc%16c%16[n]%14cc(cc%16)CNC(=O)NCc%14ccc([n]9c%14)c9[n]8ccc(c9)C(C)(C)C)C(C)(C)C)([n]8ccc(cc%138)C(C)(C)C)[n]8ccc(cc8c8[n]%15cc(cc8)CNC(=O)NCc8ccc([n]3c8)c3[n]2ccc(c3)C(C)(C)C)C(C)(C)C)c%11)C(C)(C)C)([n]2ccc(cc2c2[n]%12cc(cc2)CNC(=O)NCc2ccc([n]5c2)c2[n]4ccc(c2)C(C)(C)C)C(C)(C)C)[n]2ccc(cc%102)C(C)(C)C)c7)C(C)(C)C)[n]2ccc(cc62)C(C)(C)C)c1)C(C)(C)C.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=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: 19.6334 ± 0.0013 Å
• b: 38.328 ± 0.003 Å
• c: 35.902 ± 0.002 Å
• α: 90°
• β: 99.977 ± 0.002°
• γ: 90°
• Cell volume: 26608 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1398
• Residual factor for significantly intense reflections: 0.1004
• Weighted residual factors for significantly intense reflections: 0.2753
• Weighted residual factors for all reflections included in the refinement: 0.2998
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No