Information card for entry 4070133

Structure parameters

• Formula: C37 H52 Cl2 N4 O2 Pd
• Calculated formula: C37 H52 Cl2 N4 O2 Pd
• SMILES: [Pd]12(=C3N(C=CN3C)c3c(O1)c(cc(c3)C(C)(C)C)C(C)(C)C)Oc1c(cc(cc1N1C=CN(C=21)C)C(C)(C)C)C(C)(C)C.ClCCl
• Title of publication: Synthesis, Structures, and Norbornene Polymerization Behavior of Bis(aryloxide-N-heterocyclic carbene) Palladium Complexes
• Authors of publication: Kong, Yong; Ren, Hongping; Xu, Shansheng; Song, Haibin; Liu, Binyuan; Wang, Baiquan
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 20
• Pages of publication: 5934
• a: 13.554 ± 0.003 Å
• b: 22.249 ± 0.004 Å
• c: 14.084 ± 0.003 Å
• α: 90°
• β: 116.84 ± 0.03°
• γ: 90°
• Cell volume: 3789.7 ± 1.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No