Information card for entry 4063728

Structure parameters

• Formula: C21 H29 Cl2 N5 Pd
• Calculated formula: C21 H29 Cl2 N5 Pd
• SMILES: [Pd]1(Cl)(Cl)=C2N(C)C=CN2CCCN(Cc2ccccc2)CCCN2C=1N(C=C2)C
• Title of publication: New BidentateTrans-Chelating N-Heterocyclic Carbene Ligands for Palladium
• Authors of publication: Blakemore, James D.; Chalkley, Matthew J.; Farnaby, Joy H.; Guard, Louise M.; Hazari, Nilay; Incarvito, Christopher D.; Luzik, Eddie D.; Suh, Hee Won
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 7
• Pages of publication: 1818
• a: 8.3284 ± 0.0002 Å
• b: 36.4062 ± 0.001 Å
• c: 8.1077 ± 0.0002 Å
• α: 90°
• β: 113.213 ± 0.0018°
• γ: 90°
• Cell volume: 2259.3 ± 0.1 ų
• Cell temperature: 93.1 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 significantly intense reflections: 0.0373
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No