Information card for entry 4077506

Structure parameters

• Formula: C16 H18 Cl N3 O Pd
• Calculated formula: C16 H18 Cl N3 O Pd
• SMILES: [Pd]1([n]2c(c3[n]1cccc3)cccc2)(Cl)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: 17.88 ± 0.005 Å
• b: 11.301 ± 0.005 Å
• c: 16.378 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3309 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0809
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for all reflections: 0.1248
• Weighted residual factors for significantly intense reflections: 0.1139
• Goodness-of-fit parameter for all reflections: 0.896
• Goodness-of-fit parameter for significantly intense reflections: 1.061
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No