Information card for entry 4070226

Structure parameters

• Formula: C35 H44 Br2 Cl2.25 N4 Pd
• Calculated formula: C35 H43.6 Br2 Cl2.2 N4 Pd
• SMILES: [Pd](Br)(Br)(=C1N(c2ccccc2N1C(C)C)C(C)C)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.ClCCl
• Title of publication: 13C NMR Spectroscopic Determination of Ligand Donor Strengths Using N-Heterocyclic Carbene Complexes of Palladium(II)
• Authors of publication: Huynh, Han Vinh; Han, Yuan; Jothibasu, Ramasamy; Yang, Jie An
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 18
• Pages of publication: 5395
• a: 16.6724 ± 0.0009 Å
• b: 16.7849 ± 0.0009 Å
• c: 26.3598 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7376.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No