Information card for entry 4318596

Structure parameters

• Common name: compound 4
• Formula: C74 H126 B2 N14 O2 Pd2
• Calculated formula: C74 H126 B2 N14 O2 Pd2
• SMILES: [BH]1(n2c(cc([n]2[Pd]([n]2n1c(C(C)C)cc2C(C)C)(OO[Pd]1([n]2c(cc(C(C)C)n2[BH](n2c(cc(C(C)C)[n]12)C(C)C)n1c(cc(C(C)C)n1)C(C)C)C(C)C)[n]1ccccc1)[n]1ccccc1)C(C)C)C(C)C)n1nc(cc1C(C)C)C(C)C.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: 18.791 ± 0.003 Å
• b: 22.28 ± 0.003 Å
• c: 19.158 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8021 ± 2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1525
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.295
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No