Information card for entry 4083336

Structure parameters

• Formula: C28 H32 Cl5 N3 Pd
• Calculated formula: C28 H32 Cl5 N3 Pd
• SMILES: [Pd](=C1N(CCCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(Cl)([n]1cc(Cl)ccc1)Cl.ClCCl
• Title of publication: Pd‒PEPPSI-Type Expanded Ring N-Heterocyclic Carbene Complexes: Synthesis, Characterization, and Catalytic Activity in Suzuki‒Miyaura Cross Coupling
• Authors of publication: Dunsford, Jay J.; Cavell, Kingsley J.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 11
• Pages of publication: 2902
• a: 8.239 ± 0.0003 Å
• b: 11.7585 ± 0.0003 Å
• c: 16.6772 ± 0.0008 Å
• α: 89.667 ± 0.003°
• β: 84.171 ± 0.003°
• γ: 71.431 ± 0.003°
• Cell volume: 1523.03 ± 0.1 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0482
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No