Information card for entry 4089308

Structure parameters

• Common name: compound 3Me2d
• Formula: C28 H38 B N7 O2 Pd
• Calculated formula: C28 H38 B N7 O2 Pd
• SMILES: [Pd]1(OC2=CC(=O)CC(C2)(C)C)([n]2n(c(cc2C)C)[BH](n2[n]1c(cc2C)C)n1nc(cc1C)C)[n]1ccccc1
• Title of publication: N/O- and C-Bound (Enolato)palladium Complexes with Hydrotris(pyrazolyl)borato Ligands (TpR: R = iPr2, Me2) Obtained via Dehydrative Condensation between the Hydroxo Complexes TpRPd(Py)OH and Active Methylene Compounds: Factors Determining the Isomer Distribution and Dimerization of Cyano Compounds
• Authors of publication: Kujime, Masato; Hikichi, Shiro; Akita, Munetaka
• Journal of publication: Organometallics
• Year of publication: 2001
• Journal volume: 20
• Journal issue: 19
• Pages of publication: 4049
• a: 17.855 ± 0.002 Å
• b: 19.375 ± 0.004 Å
• c: 17.092 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5913 ± 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: 0.1186
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1855
• Weighted residual factors for all reflections included in the refinement: 0.2059
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No