Information card for entry 4079823

Structure parameters

• Formula: C31 H34 Cl2 N2 O6 Pd
• Calculated formula: C31 H34 Cl2 N2 O6 Pd
• SMILES: C1(N(CCCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=[Pd]12([CH]3C(=O)OC(=O)[CH]1=3)[CH]1C(=O)OC(=O)[CH]2=1.C(Cl)Cl
• Title of publication: Zerovalent [Pd(NHC)(Alkene)1,2] Complexes Bearing Expanded-Ring N-Heterocyclic Carbene Ligands in Transfer Hydrogenation of Alkynes
• Authors of publication: Hauwert, Peter; Dunsford, Jay J.; Tromp, Dorette S.; Weigand, Jan J.; Lutz, Martin; Cavell, Kingsley J.; Elsevier, Cornelis J.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 1
• Pages of publication: 131
• a: 10.1725 ± 0.0004 Å
• b: 10.686 ± 0.0004 Å
• c: 15.0723 ± 0.0005 Å
• α: 74.768 ± 0.001°
• β: 74.714 ± 0.001°
• γ: 79.968 ± 0.001°
• Cell volume: 1515.2 ± 0.1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0387
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No