Information card for entry 4065475

Structure parameters

• Formula: C31 H49 Cl2 N3 Pd
• Calculated formula: C31 H49 Cl2 N3 Pd
• SMILES: [Pd](=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)(Cl)(Cl)[NH](CC)CC
• Title of publication: Inhibited Catalyst Activation in (N-Heterocyclic carbene)PdCl2(diethylamine) Complexes by Intramolecular Hydrogen Bonding
• Authors of publication: Chen, Ming-Tsz; Vicic, David A.; Chain, William J.; Turner, Michael L.; Navarro, Oscar
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 24
• Pages of publication: 6770
• a: 8.243 ± 0.003 Å
• b: 11.865 ± 0.004 Å
• c: 17.151 ± 0.006 Å
• α: 100.886 ± 0.007°
• β: 100.392 ± 0.007°
• γ: 90.163 ± 0.006°
• Cell volume: 1619 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0725
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No