Information card for entry 4327398

Structure parameters

• Formula: C112 H76 F18 K2 N20 O24 Pd2
• Calculated formula: C112 H76 F18 K2 N20 O24 Pd2
• SMILES: [Pd]123[n]4cc(ccc4)NC(=O)c4cc(ccc4)C4Nc5c[n]([Pd]6([n]7cc(ccc7)NC(=O)c7cc(C(Nc8c[n]2ccc8)=[O][K]2([O]=C(Nc9c[n]1ccc9)c1cc(ccc1)C(=O)Nc1c[n]6ccc1)([O]=C(O2)C(F)(F)F)([OH2])OC(=O)C(F)(F)F)ccc7)[n]1cc(ccc1)NC(=[O][K]1(OC(=O)C(F)(F)F)([O]=4)(OC(=[O]1)C(F)(F)F)[OH2])c1cc(C(=O)Nc2c[n]3ccc2)ccc1)ccc5.O=C([O-])C(F)(F)F.N#Cc1ccccc1.N#Cc1ccccc1.O.[O-]C(=O)C(F)(F)F.N#Cc1ccccc1.N#Cc1ccccc1.O
• Title of publication: Macrocyclic and Lantern Complexes of Palladium(II) with Bis(amidopyridine) Ligands: Synthesis, Structure, and Host-Guest Chemistry
• Authors of publication: Nancy L. S. Yue; Dana J. Eisler; Michael C. Jennings; Richard J. Puddephatt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 7671 - 7681
• a: 13.2979 ± 0.0001 Å
• b: 16.0953 ± 0.0002 Å
• c: 26.9359 ± 0.0003 Å
• α: 90°
• β: 91.374 ± 0.001°
• γ: 90°
• Cell volume: 5763.53 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0837
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1505
• Weighted residual factors for all reflections included in the refinement: 0.1657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No