Information card for entry 4070223

Structure parameters

• Formula: C30 H34 Br2 N4 Pd
• Calculated formula: C30 H34 Br2 N4 Pd
• SMILES: [Pd](Br)(Br)(=C1N(c2ccccc2N1C(C)C)C(C)C)=C1N(C=CN1Cc1ccccc1)Cc1ccccc1
• 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: 18.13 ± 0.0007 Å
• b: 9.819 ± 0.0004 Å
• c: 34.3077 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6107.4 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.0652
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No