Information card for entry 7014173

Structure parameters

• Formula: C39 H41 N3 Na O9 Pd
• Calculated formula: C39 H41 N3 Na O9 Pd
• SMILES: C1=[N]2c3ccccc3[N]3=Cc4c5O[Pd]23Oc2c1cccc2OCCOCCOc1c(OCCOCCOc5ccc4)cccc1.CC(=O)C.N#CC.[Na+]
• 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: 11.3041 ± 0.0009 Å
• b: 12.1883 ± 0.001 Å
• c: 15.3961 ± 0.0013 Å
• α: 73.037 ± 0.002°
• β: 80.723 ± 0.002°
• γ: 67.275 ± 0.002°
• Cell volume: 1868.6 ± 0.3 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No