Information card for entry 4070222

Structure parameters

• Formula: C30 H36 Br2 N4 Pd
• Calculated formula: C30 H36 Br2 N4 Pd
• SMILES: [Pd](=C1N(CCN1Cc1ccccc1)Cc1ccccc1)(Br)(Br)=C1N(c2ccccc2N1C(C)C)C(C)C
• 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: 17.9836 ± 0.0016 Å
• b: 9.9233 ± 0.0009 Å
• c: 33.946 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6057.9 ± 0.9 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.1262
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No