Information card for entry 4086143

Structure parameters

• Common name: wdb_2_189
• Chemical name: wdb_2_189_0m
• Formula: C36 H52 N4 O P2 Pd2
• Calculated formula: C36 H52 N4 O P2 Pd2
• SMILES: c12ccnn1c1c3c(ccc1)C[P](C(C)(C)C)(C(C)(C)C)[Pd]23[OH][Pd]12c3c(cccc3C[P]2(C(C)(C)C)C(C)(C)C)n2ccc[n]12
• 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: 12.2394 ± 0.0009 Å
• b: 14.7557 ± 0.001 Å
• c: 20.5708 ± 0.0013 Å
• α: 90°
• β: 101.235 ± 0.003°
• γ: 90°
• Cell volume: 3643.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0361
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0576
• Weighted residual factors for all reflections included in the refinement: 0.0632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No