Information card for entry 4070220

Structure parameters

• Formula: C16 H22 Br2 N4 Pd
• Calculated formula: C16 H22 Br2 N4 Pd
• SMILES: [Pd](Br)(Br)([n]1c[nH]cc1)=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: 11.929 ± 0.006 Å
• b: 10.186 ± 0.005 Å
• c: 16.333 ± 0.008 Å
• α: 90°
• β: 107.99 ± 0.01°
• γ: 90°
• Cell volume: 1887.6 ± 1.6 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No