Information card for entry 7040463

Structure parameters

• Formula: C48 H38 B Cl4 F4 N O2 P2 Pd
• Calculated formula: C48 H38 B Cl4 F4 N O2 P2 Pd
• SMILES: [B](F)(F)(F)[F-].C123c4c5cccc4C(c4c1c(ccc4)[P](c1ccccc1)(c1ccccc1)[Pd]3([N]#CC)[P]5(c1ccccc1)c1ccccc1)c1c2c(ccc1O)O.C(Cl)Cl.C(Cl)Cl
• Title of publication: Coordination versatility of p-hydroquinone-functionalized dibenzobarrelene-based PC(sp(3))P pincer ligands.
• Authors of publication: De-Botton, Sophie; Romm, Ronit; Bensoussan, Guillaume; Hitrik, Maria; Musa, Sanaa; Gelman, Dmitri
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 40
• Pages of publication: 16040 - 16046
• a: 17.8139 ± 0.0009 Å
• b: 11.4514 ± 0.0006 Å
• c: 23.0228 ± 0.0011 Å
• α: 90°
• β: 95.349 ± 0.001°
• γ: 90°
• Cell volume: 4676.1 ± 0.4 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 9
• 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: 0.0464
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No