Information card for entry 4518976

Structure parameters

• Formula: C54 H57 Cl6 N4 P2 Pd3
• Calculated formula: C54 H57 Cl6 N4 P2 Pd3
• SMILES: [Pd]123([Pd](Cl)([Cl]1)([P](c1ccccc1)(c1[n]3ccn1c1c(cccc1C(C)C)C(C)C)c1ccccc1)[n]1c([P]2(c2ccccc2)c2ccccc2)n(c2c(cccc2C(C)C)C(C)C)cc1)Cl.[Pd](Cl)(Cl)([Cl-])[Cl-]
• Title of publication: Experiment and Theory of Bimetallic Pd-Catalyzed α-Arylation and Annulation for Naphthalene Synthesis
• Authors of publication: Ence, Chloe C.; Martinez, Erin E.; Himes, Samuel R.; Nazari, S. Hadi; Moreno, Mariur Rodriguez; Matu, Manase F.; Larsen, Samantha G.; Gassaway, Kyle J.; Valdivia-Berroeta, Gabriel A.; Smith, Stacey J.; Ess, Daniel H.; Michaelis, David J.
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 16
• Pages of publication: 10394 - 10404
• a: 38.6949 ± 0.0018 Å
• b: 17.3828 ± 0.0007 Å
• c: 19.7361 ± 0.0008 Å
• α: 90°
• β: 99.654 ± 0.003°
• γ: 90°
• Cell volume: 13087 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0835
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1881
• Weighted residual factors for all reflections included in the refinement: 0.205
• Goodness-of-fit parameter for all reflections included in the refinement: 0.671
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No