Information card for entry 4318595

Structure parameters

• Common name: compound 3
• Formula: C36 H60 B N7 O2 Pd
• Calculated formula: C36 H60 B N7 O2 Pd
• SMILES: [Pd]1(OOC(C)(C)C)([n]2n(c(cc2C(C)C)C(C)C)[BH](n2[n]1c(cc2C(C)C)C(C)C)n1nc(cc1C(C)C)C(C)C)[n]1ccccc1
• Title of publication: Synthesis and Characterization of a Series of (Hydroperoxo)-, (Alkylperoxo)-, and (μ-Peroxo)palladium Complexes Containing the Hydrotris(3,5-diisopropylpyrazolyl)borato Ligand (TpiPr2): (TpiPr2)(py)Pd-OO-X [X = H, t-Bu, Pd(TpiPr2)(py)] and (TpiPr2)(py)Pd-(μ-κ1:κ2-OO)-PdTpiPr2
• Authors of publication: Taichi Miyaji; Masato Kujime; Shiro Hikichi; Yoshihiko Moro-oka; Munetaka Akita
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 5286 - 5295
• a: 13.002 ± 0.007 Å
• b: 14.579 ± 0.007 Å
• c: 11.293 ± 0.014 Å
• α: 109.69 ± 0.06°
• β: 92.41 ± 0.07°
• γ: 88.66 ± 0.05°
• Cell volume: 2014 ± 3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0843
• Residual factor for significantly intense reflections: 0.0819
• Weighted residual factors for significantly intense reflections: 0.2158
• Weighted residual factors for all reflections included in the refinement: 0.2212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.752
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No