Information card for entry 4076602

Structure parameters

• Formula: C20 H23 Cl N2 O7 Pd
• Calculated formula: C20 H23 Cl N2 O7 Pd
• SMILES: [Pd]12([O](C(c3[n]1c(C(=O)C2)ccc3)(C)OC)C)C#[N]c1c(cccc1C)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: Synthesis and Hydrolysis of Cationic Palladium(II) 2,6-Diacetylpyridine Dimethyl Ketal Complexes. Cyclopalladation of 2,6-Diacetylpyridine. Palladium-Catalyzed Synthesis of a 1,5-Benzodiazepine†
• Authors of publication: Juliá-Hernández, Francisco; Arcas, Aurelia; Bautista, Delia; Vicente, José
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 9
• Pages of publication: 3736
• a: 8.6119 ± 0.0006 Å
• b: 8.7766 ± 0.0006 Å
• c: 14.8426 ± 0.0012 Å
• α: 82.108 ± 0.002°
• β: 78.096 ± 0.002°
• γ: 78.395 ± 0.002°
• Cell volume: 1069.9 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.027
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0614
• Weighted residual factors for all reflections included in the refinement: 0.0624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4078290
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No