Information card for entry 4318598

Structure parameters

• Common name: compound 6
• Formula: C106 H185 B3 N20 O3 Pd3
• Calculated formula: C106 H148 B3 N20 O3 Pd3
• SMILES: [Pd]12(OO[Pd]3([OH]1)[n]1n(c(cc1C(C)C)C(C)C)[BH](n1[n]3c(cc1C(C)C)C(C)C)n1nc(cc1C(C)C)C(C)C)[n]1n(c(cc1C(C)C)C(C)C)[BH](n1[n]2c(cc1C(C)C)C(C)C)n1nc(cc1C(C)C)C(C)C.[Pd]1([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)[n]1ccccc1.CCCCC.CCCCC.CCCCC
• 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: 18.351 ± 0.005 Å
• b: 22.373 ± 0.009 Å
• c: 16.823 ± 0.005 Å
• α: 103.81 ± 0.03°
• β: 109.43 ± 0.02°
• γ: 65.97 ± 0.02°
• Cell volume: 5906 ± 4 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: 0.1345
• Residual factor for significantly intense reflections: 0.1101
• Weighted residual factors for significantly intense reflections: 0.2697
• Weighted residual factors for all reflections included in the refinement: 0.2924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.5
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No