Information card for entry 4328774

Structure parameters

• Formula: C120 H120 Cl12 Co6 N48 O68 P8
• Calculated formula: C120 H120 Cl12 Co6 N48 O68 P8
• SMILES: c1ccc2NP3(=O)Nc4ccc[n](c4)[Co]45([OH2])([OH2])[n]6cccc(c6)NP6(=O)Nc7c[n](ccc7)[Co]7([n]8cc(ccc8)N3)([OH2])([OH2])[n]3cccc(NP8(=O)Nc9ccc[n](c9)[Co]9%10([n]%11cc(NP%12(=O)Nc%13c[n](ccc%13)[Co]%13([n]%14cc(NP(=O)(Nc%15c[n](ccc%15)[Co]([n]1c2)([OH2])([OH2])([n]1cccc(c1)NP(=O)(Nc1ccc[n]%10c1)Nc1ccc[n]%13c1)[n]1cc(NP(=O)(Nc2c[n]9ccc2)Nc2c[n]7ccc2)ccc1)Nc1c[n]4ccc1)ccc%14)([n]1cccc(NP(=O)(Nc2ccc[n](c2)[Co]([OH2])([OH2])([n]2cc(ccc2)N8)([n]2cccc(c2)N6)[n]2cc(ccc2)N%12)Nc2c[n]5ccc2)c1)([OH2])[OH2])ccc%11)([OH2])[OH2])c3.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• 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: 45.317 ± 0.005 Å
• b: 45.317 ± 0.005 Å
• c: 45.317 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 93064 ± 18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0974
• Residual factor for significantly intense reflections: 0.0955
• Weighted residual factors for significantly intense reflections: 0.2964
• Weighted residual factors for all reflections included in the refinement: 0.3061
• 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