Information card for entry 4518977

Structure parameters

• Formula: C62.46 H62.16 Ag0.16 F9.46 I N4 O10.62 P2 Pd2 S3.16
• Calculated formula: C62.4615 H62.155 Ag0.15375 F9.4605 I N4 O10.6135 P2 Pd2 S3.1535
• 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: 14.761 ± 0.004 Å
• b: 15.803 ± 0.005 Å
• c: 17.805 ± 0.005 Å
• α: 111.215 ± 0.008°
• β: 104.832 ± 0.008°
• γ: 96.15 ± 0.008°
• Cell volume: 3649.7 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 10
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0765
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1567
• Weighted residual factors for all reflections included in the refinement: 0.1707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No