Information card for entry 4070224

Structure parameters

• Formula: C37 H42 Br2 N4 O Pd
• Calculated formula: C37 H42 Br2 N4 O Pd
• SMILES: [Pd](Br)(Br)(=C1N(c2ccccc2N1C(C)C)C(C)C)=C1N(c2ccccc2N1Cc1ccccc1)Cc1ccccc1.O=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: 10.842 ± 0.0005 Å
• b: 13.1845 ± 0.0006 Å
• c: 13.5125 ± 0.0007 Å
• α: 99.053 ± 0.001°
• β: 100.821 ± 0.001°
• γ: 105.368 ± 0.001°
• Cell volume: 1785.11 ± 0.15 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.091
• 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: No
• Has Fobs: No