Information card for entry 4079824

Structure parameters

• Formula: C26 H24 N2 O6 Pd
• Calculated formula: C26 H24 N2 O6 Pd
• SMILES: C1(N(CCCN1c1ccccc1C)c1ccccc1C)=[Pd]12([CH]3C(=O)OC(=O)[CH]1=3)[CH]1C(=O)OC(=O)[CH]2=1
• 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: 10.303 ± 0.0005 Å
• b: 13.6864 ± 0.0006 Å
• c: 17.109 ± 0.0008 Å
• α: 90°
• β: 90.143 ± 0.001°
• γ: 90°
• Cell volume: 2412.55 ± 0.19 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 1 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No