Information card for entry 7014172

Structure parameters

• Formula: C71 H74 Cl8 N4 Na2 O26 Pd2
• Calculated formula: C71 H70 Cl8 N4 Na2 O26 Pd2
• SMILES: [Pd]123[N]4c5ccccc5[N]1=Cc1cccc(OCC[O]5[Na]678([OH2][Na]9%10%11([O]%12[Pd]%13%14[N]%15c%16ccccc%16[N]%14=Cc%14cccc([O]9CCOCCOc9ccccc9OCCOCC[O]%10c9cccc(C=%15)c9%12)c%14[O]%11%13)[OH2]7)[O](CC5)c5ccccc5[O]6CC[O]8CCOc5cccc(C=4)c5[O]3)c1O2.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].ClCCl.ClCCl.ClCCl
• Title of publication: Synthesis and characterisation of macrocyclic palladium(II)-sodium(I) complexes: generation of an unusual metal-mediated electron delocalisation.
• Authors of publication: Yoon, Il; Goto, Midori; Shimizu, Toshimi; Lee, Shim Sung; Asakawa, Masumi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2004
• Journal issue: 10
• Pages of publication: 1513 - 1515
• a: 13.6945 ± 0.0007 Å
• b: 24.8174 ± 0.0013 Å
• c: 23.0266 ± 0.0012 Å
• α: 90°
• β: 92.322 ± 0.001°
• γ: 90°
• Cell volume: 7819.4 ± 0.7 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.1886
• Residual factor for significantly intense reflections: 0.0865
• Weighted residual factors for significantly intense reflections: 0.2176
• Weighted residual factors for all reflections included in the refinement: 0.2723
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No