Information card for entry 4328776

Structure parameters

• Formula: C120 H120 Cd6 N48 O20 P8
• Calculated formula: C120 H120 Cd6 N48 O20 P8
• SMILES: c12ccc[n](c1)[Cd]13([OH2])([OH2])[n]4cc(NP5(=O)Nc6c[n](ccc6)[Cd]67([n]8cc(NP9(=O)Nc%10c[n](ccc%10)[Cd]%10([n]%11cc(NP(=O)(Nc%12c[n]3ccc%12)Nc3c[n](ccc3)[Cd]3%12([n]%13cc(ccc%13)NP(=O)(Nc%13ccc[n]1c%13)Nc1c[n](ccc1)[Cd]1([n]%13cc(N5)ccc%13)([OH2])([OH2])[n]5cccc(c5)NP(=O)(Nc5ccc[n](c5)[Cd]([n]5cc(N9)ccc5)([OH2])([OH2])([n]5cc(NP(=O)(Nc9ccc[n]6c9)Nc6c[n]1ccc6)ccc5)[n]1cc(ccc1)NP(=O)(Nc1ccc[n]%10c1)Nc1c[n]3ccc1)Nc1ccc[n]%12c1)([OH2])[OH2])ccc%11)([OH2])([OH2])[n]1cccc(c1)NP(=O)(N2)Nc1ccc[n]7c1)ccc8)([OH2])[OH2])ccc4
• 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: 45.702 ± 0.0006 Å
• b: 45.702 ± 0.0006 Å
• c: 45.702 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 95457 ± 2 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: 0.0806
• Residual factor for significantly intense reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.2162
• Weighted residual factors for all reflections included in the refinement: 0.2258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No