Information card for entry 4086136

Structure parameters

• Formula: C19 H28 Cl N2 P Pd
• Calculated formula: C19 H28 Cl N2 P Pd
• SMILES: c12[Pd]3([n]4ccc(C)n4c1cccc2C[P]3(C(C)(C)C)C(C)(C)C)Cl
• Title of publication: Pyrazole-Based PCN Pincer Complexes of Palladium(II): Mono- and Dinuclear Hydroxide Complexes and Ligand Rollover C‒H Activation
• Authors of publication: Bailey, Wilson D.; Luconi, Lapo; Rossin, Andrea; Yakhvarov, Dmitry; Flowers, Sarah E.; Kaminsky, Werner; Kemp, Richard A.; Giambastiani, Giuliano; Goldberg, Karen I.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 16
• Pages of publication: 3998
• a: 12.302 ± 0.002 Å
• b: 12.201 ± 0.002 Å
• c: 13.25 ± 0.002 Å
• α: 90°
• β: 100.02 ± 0.02°
• γ: 90°
• Cell volume: 1958.4 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0262
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0499
• Weighted residual factors for all reflections included in the refinement: 0.0522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No