Information card for entry 4328775

Structure parameters

• Formula: C120 H120 N48 O20 P8 Zn6
• Calculated formula: C120 H120 N48 O20 P8 Zn6
• SMILES: c1ccc2c[n]1[Zn]13([n]4cccc(NP5(=O)Nc6ccc[n](c6)[Zn]67([n]8cccc(NP(=O)(N2)Nc2ccc[n](c2)[Zn]29([n]%10cccc(c%10)NP%10(=O)Nc%11ccc[n](c%11)[Zn]%11([OH2])([OH2])([n]%12cccc(NP(=O)(Nc%13ccc[n]2c%13)Nc2ccc[n]7c2)c%12)[n]2cccc(c2)NP2(=O)Nc7ccc[n](c7)[Zn]([n]7cccc(c7)NP(=O)(Nc7ccc[n](c7)[Zn]([n]7cccc(c7)N5)([OH2])([OH2])([n]5cccc(N2)c5)[n]2cccc(c2)NP(=O)(Nc2ccc[n]6c2)Nc2ccc[n]%11c2)Nc2ccc[n]3c2)([n]2cccc(N%10)c2)([OH2])([OH2])[n]2cccc(c2)NP(=O)(Nc2ccc[n]1c2)Nc1ccc[n]9c1)([OH2])[OH2])c8)([OH2])[OH2])c4)([OH2])[OH2]
• Title of publication: Self-Assembly of Discrete M6L8 Coordination Cages Based on a Conformationally Flexible Tripodal Phosphoric Triamide Ligand
• Authors of publication: Xing-Jun Li; Fei-Long Jiang; Ming-Yan Wu; Shu-Quan Zhang; You-Fu Zhou; Mao-Chun Hong
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 4116 - 4122
• a: 45.239 ± 0.002 Å
• b: 45.239 ± 0.002 Å
• c: 45.239 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 92585 ± 7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 220
• Hermann-Mauguin space group symbol: I -4 3 d
• Hall space group symbol: I -4bd 2c 3
• Residual factor for all reflections: 0.1
• Residual factor for significantly intense reflections: 0.093
• Weighted residual factors for significantly intense reflections: 0.2661
• Weighted residual factors for all reflections included in the refinement: 0.2756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No