Information card for entry 4112508

Structure parameters

• Formula: C42 H48 Cl2 N4 Pd
• Calculated formula: C42 H48 Cl2 N4 Pd
• SMILES: [Pd](Cl)(Cl)(=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1n(c[n+](c1)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Structure and Reactivity of "Unusual" N-Heterocyclic Carbene (NHC) Palladium Complexes Synthesized from Imidazolium Salts
• Authors of publication: Hélène Lebel; Marc K. Janes; André B. Charette; Steven P. Nolan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 5046 - 5047
• a: 50.4 ± 0.003 Å
• b: 10.9732 ± 0.0006 Å
• c: 32.3863 ± 0.0018 Å
• α: 90°
• β: 127.41 ± 0.002°
• γ: 90°
• Cell volume: 14227 ± 1.4 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.105
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 0.814
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No