Information card for entry 4032040

Structure parameters

• Formula: C22 H25 F3 N4 O2 Pd
• Calculated formula: C22 H25 F3 N4 O2 Pd
• SMILES: [Pd]1(=C2N(c3[n]1cccn3)C=CN2c1c(cccc1C(C)C)C(C)C)(OC(=O)C(F)(F)F)C
• Title of publication: Methylpalladium complexes with pyrimidine-functionalized N-heterocyclic carbene ligands.
• Authors of publication: Meyer, Dirk; Strassner, Thomas
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2016
• Journal volume: 12
• Pages of publication: 1557 - 1565
• a: 9.29 ± 0.0006 Å
• b: 20.254 ± 0.002 Å
• c: 15.287 ± 0.0006 Å
• α: 90°
• β: 127.01 ± 0.004°
• γ: 90°
• Cell volume: 2296.9 ± 0.3 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 6
• 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: 0.0344
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.508
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No