Information card for entry 4119379

Structure parameters

• Formula: C51 H64 B O2 P3 Pd Si
• Calculated formula: C51 H64 B O2 P3 Pd Si
• SMILES: [Pd]12([P](C)(C)C)([P](c3c([Si]2(C)c2c([P]1(c1ccccc1)c1ccccc1)cccc2)cccc3)(c1ccccc1)c1ccccc1)B1OC(C(O1)(C)C)(C)C.CCCCC
• 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: 14.434 ± 0.003 Å
• b: 17.568 ± 0.003 Å
• c: 19.135 ± 0.004 Å
• α: 90°
• β: 95.823 ± 0.004°
• γ: 90°
• Cell volume: 4827.1 ± 1.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• 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: 0.1184
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1604
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No