Information card for entry 4342545

Structure parameters

• Common name: iPr-PNN-tBu Pd acetate
• Formula: C27 H39 N2 O2 P Pd
• Calculated formula: C27 H39 N2 O2 P Pd
• SMILES: c12c(cc(cc1)C)[P](C(C)C)(C(C)C)[Pd]1([N](=Cc3c(N21)ccc(c3)C)C(C)(C)C)OC(=O)C
• Title of publication: Comparison of the Electronic Properties of Diarylamido-Based PNZ Pincer Ligands: Redox Activity at the Ligand and Donor Ability Toward the Metal.
• Authors of publication: Davidson, Jillian J.; DeMott, Jessica C.; Douvris, Christos; Fafard, Claudia M.; Bhuvanesh, Nattamai; Chen, Chun-Hsing; Herbert, David E.; Lee, Chun-I; McCulloch, Billy J.; Foxman, Bruce M.; Ozerov, Oleg V.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 6
• Pages of publication: 2916 - 2935
• a: 12.529 ± 0.009 Å
• b: 11.111 ± 0.008 Å
• c: 24.031 ± 0.016 Å
• α: 90°
• β: 101.51 ± 0.009°
• γ: 90°
• Cell volume: 3278 ± 4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No