Information card for entry 4119382

Structure parameters

• Formula: C61 H58 B O2 P3 Pd Si
• Calculated formula: C61 H58 B O2 P3 Pd Si
• SMILES: [Pd]12([Si](c3c([P]1(c1ccccc1)c1ccccc1)cccc3)(C)c1ccccc1[P]2(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)B1OC(C(O1)(C)C)(C)C
• Title of publication: Two Reversible σ-Bond Metathesis Pathways for Boron-Palladium Bond Formation: Selective Synthesis of Isomeric Five-Coordinate Borylpalladium Complexes
• Authors of publication: Naohiro Kirai; Jun Takaya; Nobuharu Iwasawa
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 2493 - 2496
• a: 12.084 ± 0.006 Å
• b: 17.047 ± 0.008 Å
• c: 12.463 ± 0.006 Å
• α: 90°
• β: 92.255 ± 0.01°
• γ: 90°
• Cell volume: 2565 ± 2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.1624
• Residual factor for significantly intense reflections: 0.0963
• Weighted residual factors for significantly intense reflections: 0.2185
• Weighted residual factors for all reflections included in the refinement: 0.2625
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No