Information card for entry 4303318

Structure parameters

• Formula: C20.67 H18 Cl2 N5.33 O2 Pd
• Calculated formula: C20.6667 H18 Cl2 N5.33333 O2 Pd
• SMILES: [Pd]1(Cl)(Cl)[n]2n(C(n3[n]1ccc3)(C1=CC(=O)c3c(C1=O)cccc3)C)ccc2.N#CC.N#CC
• Title of publication: Single-Electron Transfer in Palladium Complexes of 1,4-Naphthoquinone-Containing Bis(pyrazol-1-yl)methane Ligands
• Authors of publication: Sebastian Scheuermann; Biprajit Sarkar; Michael Bolte; Jan W. Bats; Hans-Wolfram Lerner; Matthias Wagner
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 9385 - 9392
• a: 23.3444 ± 0.0017 Å
• b: 23.3444 ± 0.0017 Å
• c: 21.1904 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10000.8 ± 1.3 ų
• Cell temperature: 165 ± 2 K
• Ambient diffraction temperature: 165 ± 2 K
• Number of distinct elements: 6
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0412
• Weighted residual factors for all reflections included in the refinement: 0.0438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No