Information card for entry 7053859

Structure parameters

• Formula: C12 H19 Cl2 N3 O Pd
• Calculated formula: C12 H19 Cl2 N3 O Pd
• SMILES: [Pd](Cl)(Cl)(=C1N(C=CN1C)[C@@H]1[C@H](CCCC1)O)[N]#CC.[Pd](Cl)(Cl)(=C1N(C=CN1C)[C@H]1[C@@H](CCCC1)O)[N]#CC
• Title of publication: Synthesis, characterization and catalytic behaviour of a palladium complex bearing a hydroxy-functionalized N-heterocyclic carbene ligand
• Authors of publication: Mariconda, Annaluisa; Grisi, Fabia; Costabile, Chiara; Falcone, Salvatore; Bertolasi, Valerio; Longo, Pasquale
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 2
• Pages of publication: 762
• a: 8.9793 ± 0.0002 Å
• b: 9.1591 ± 0.0002 Å
• c: 11.2703 ± 0.0003 Å
• α: 69.9746 ± 0.0009°
• β: 77.7173 ± 0.001°
• γ: 68.1433 ± 0.001°
• Cell volume: 804.39 ± 0.03 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.0524
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No