Information card for entry 4077507

Structure parameters

• Formula: C22 H28 N4 O2 Pd
• Calculated formula: C22 H28 N4 O2 Pd
• SMILES: [Pd]1([n]2c(c3[n]1cccc3)cccc2)(C(=O)N1CCCCC1)C(=O)N1CCCCC1
• Title of publication: Synthesis and Solid State and Solution Characterization of Mono- and Di-(η1-C) Carbamoyl−Palladium Complexes. New Efficient Palladium-Catalyzed Routes to Carbamoyl Chlorides: Key Intermediates to Isocyanates, Carbamic Esters, and Ureas
• Authors of publication: Aresta, Michele; Giannoccaro, Potenzo; Tommasi, Immacolata; Dibenedetto, Angela; Manotti Lanfredi, Anna Maria; Ugozzoli, Franco
• Journal of publication: Organometallics
• Year of publication: 2000
• Journal volume: 19
• Journal issue: 19
• Pages of publication: 3879
• a: 16.089 ± 0.005 Å
• b: 16.576 ± 0.005 Å
• c: 8.216 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2191.1 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1246
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections: 0.1797
• Weighted residual factors for significantly intense reflections: 0.1586
• Goodness-of-fit parameter for all reflections: 0.85
• Goodness-of-fit parameter for significantly intense reflections: 1.206
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No