Information card for entry 4342538

Structure parameters

• Formula: C33 H48 Cl N O2 P2 Pd
• Calculated formula: C33 H48 Cl N O2 P2 Pd
• SMILES: [Pd]12(Cl)N(c3c([P]1(C(C)C)C(C)C)cc(OC)cc3)c1c(cc(cc1)OC)[P]2(C(C)C)C(C)C.c1ccccc1C
• 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: 14.583 ± 0.003 Å
• b: 7.77 ± 0.0016 Å
• c: 29.984 ± 0.006 Å
• α: 90°
• β: 100.72 ± 0.03°
• γ: 90°
• Cell volume: 3338.2 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0633
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No