Information card for entry 4084853

Structure parameters

• Formula: C30 H42 N2 O2 Pd
• Calculated formula: C30 H42 N2 O2 Pd
• SMILES: [Pd]123(=C4N(C=CN4C)c4c(O1)c(cc(c4)C(C)(C)C)C(C)(C)C)[C@H]1[C@H](OCC)[C@H]4[C@H]5C[CH]2=[CH]3[C@H]5[C@@H]1C4.[Pd]123(=C4N(C=CN4C)c4c(O1)c(cc(c4)C(C)(C)C)C(C)(C)C)[C@@H]1[C@@H](OCC)[C@@H]4[C@@H]5C[CH]2=[CH]3[C@@H]5[C@H]1C4
• 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: 7.363 ± 0.0012 Å
• b: 13.877 ± 0.0019 Å
• c: 26.725 ± 0.003 Å
• α: 90°
• β: 97.354 ± 0.012°
• γ: 90°
• Cell volume: 2708.2 ± 0.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0338
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No