Information card for entry 7109887

Structure parameters

• Formula: C33 H28 Cl2 N4 O4 Pd
• Calculated formula: C33 H28 Cl2 N4 O4 Pd
• SMILES: [Pd](OC(=O)C)([n]1cccc2c1nc(cc2)c1ccccc1)(OC(=O)C)[n]1cccc2c1nc(cc2)c1ccccc1.ClCCl
• Title of publication: Room temperature C-H bond activation on a [PdI-PdI] platform
• Authors of publication: Henri Doucet; Jitendra K. Bera
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 9764
• a: 15.8053 ± 0.0016 Å
• b: 19.5063 ± 0.0019 Å
• c: 20.14 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6209.2 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0942
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No