Information card for entry 4084854

Structure parameters

• Formula: C32 H48 N2 O3 Pd
• Calculated formula: C32 H48 N2 O3 Pd
• SMILES: [Pd]123(Oc4c(N5C=1N(C=C5)C(C)C)cc(cc4C(C)(C)C)C(C)(C)C)[CH]1=[CH]2C[C@@H]2[C@H]1[C@@H]1[C@H]3[C@@H](OCC)[C@H]2C1.O.[Pd]123(Oc4c(N5C=1N(C=C5)C(C)C)cc(cc4C(C)(C)C)C(C)(C)C)[CH]1=[CH]2C[C@H]2[C@@H]1[C@H]1[C@@H]3[C@H](OCC)[C@@H]2C1.O
• Title of publication: Synthesis, Structures, and Norbornene Polymerization Behavior ofo-Aryloxide-Substituted NHC-Ligated σ, π-Cycloalkenyl Palladium Complexes
• Authors of publication: Dang, Liang; Song, Haibin; Wang, Baiquan
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 23
• Pages of publication: 6812
• a: 7.745 ± 0.004 Å
• b: 14.191 ± 0.008 Å
• c: 14.617 ± 0.009 Å
• α: 107.101 ± 0.001°
• β: 100.507 ± 0.008°
• γ: 99.836 ± 0.004°
• Cell volume: 1466.1 ± 1.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No