Information card for entry 4065615

Structure parameters

• Formula: C40 H47 Cl N2 Pd
• Calculated formula: C40 H47 Cl N2 Pd
• SMILES: [Pd]12(Cl)(=C3N([C@@H]4[C@H](N3c3c(cccc3C(C)C)C(C)C)c3cccc5cccc4c35)c3c(cccc3C(C)C)C(C)C)[CH2]=[CH]1C2
• Title of publication: Synthesis, Structure, and Temperature-Dependent Dynamics of Neutral Palladium Allyl Complexes of Annulated Diaminocarbenes and Their Catalytic Application for C−C and C−N Bond Formation Reactions†
• Authors of publication: Dastgir, Sarim; Coleman, Karl S.; Cowley, Andrew R.; Green, Malcolm L. H.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 21
• Pages of publication: 4858
• a: 10.7787 ± 0.0002 Å
• b: 14.8681 ± 0.0002 Å
• c: 21.6983 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3477.34 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.0327
• Weighted residual factors for all reflections included in the refinement: 0.0327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No