Information card for entry 4089310

Structure parameters

• Common name: compound 6iPr2a
• Formula: C39 H56 B Cl2 N11 Pd
• Calculated formula: C39 H56 B Cl2 N11 Pd
• SMILES: [Pd]1(NC(=C(C#N)C#N)CC#N)([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.ClCCl
• 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: 16.5082 ± 0.0007 Å
• b: 14.0485 ± 0.0006 Å
• c: 21.205 ± 0.001 Å
• α: 90°
• β: 111.66 ± 0.002°
• γ: 90°
• Cell volume: 4570.5 ± 0.4 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• 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: 0.0893
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1622
• Weighted residual factors for all reflections included in the refinement: 0.1736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No