Information card for entry 4079826

Structure parameters

• Formula: C33 H44 N2 O3 Pd
• Calculated formula: C33 H44 N2 O3 Pd
• SMILES: C12=[Pd]3([CH]4C(=O)OC(=O)[CH]3=4)[C]3(=C(C=CC=C3C(C)C)C(C)C)N1CCCCN2c1c(cccc1C(C)C)C(C)C
• 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: 10.7917 ± 0.0008 Å
• b: 14.651 ± 0.0011 Å
• c: 19.1107 ± 0.0014 Å
• α: 90°
• β: 93.862 ± 0.001°
• γ: 90°
• Cell volume: 3014.7 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No