Information card for entry 2021672

Structure parameters

• Chemical name: [1,3-Bis(2-diisopropylaminoethyl)benzimidazol-2-ylidene-κ<i>C</i>^2^]dichlorido(pyridine-κ<i>N</i>)palladium(II)
• Formula: C28 H45 Cl2 N5 Pd
• Calculated formula: C28 H45 Cl2 N5 Pd
• SMILES: [Pd](Cl)(Cl)([n]1ccccc1)=C1N(c2ccccc2N1CCN(C(C)C)C(C)C)CCN(C(C)C)C(C)C
• Title of publication: Enhanced π-back-donation resulting in the <i>trans</i> labilization of a pyridine ligand in an N-heterocyclic carbene (NHC) Pd^II^ precatalyst: a case study
• Authors of publication: Karabıyık, Hande; Yiğit, Beyhan; Yiğit, Murat; Özdemir, İsmail; Karabıyık, Hasan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 7
• a: 10.1029 ± 0.0004 Å
• b: 15.9363 ± 0.0005 Å
• c: 19.3855 ± 0.0008 Å
• α: 90°
• β: 100.64 ± 0.004°
• γ: 90°
• Cell volume: 3067.5 ± 0.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0475
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0673
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes