Information card for entry 1572926

Structure parameters

• Formula: C84 H82 O3 P4 Pd4
• Calculated formula: C84 H82 O3 P4 Pd4
• SMILES: C1c2ccccc2[P](c2ccccc2C)(c2ccccc2C)[Pd]21[OH][Pd]1(Cc3ccccc3[P]1(c1ccccc1C)c1ccccc1C)[O]12[Pd]2(Cc3ccccc3[P]2(c2ccccc2C)c2ccccc2C)[OH][Pd]21Cc1ccccc1[P]2(c1ccccc1C)c1ccccc1C
• Title of publication: The ubiquitous P(<i>o</i>-tol)₃ ligand promotes formation of catalytically-active higher order palladacyclic clusters.
• Authors of publication: Husbands, David R.; Tanner, Theo; Whitwood, Adrian C.; Hodnett, Neil S.; Wheelhouse, Katherine M. P.; Fairlamb, Ian J. S.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 44
• Pages of publication: 18627 - 18633
• a: 13.6277 ± 0.0004 Å
• b: 14.8406 ± 0.0004 Å
• c: 20.3507 ± 0.0005 Å
• α: 98.3 ± 0.002°
• β: 93.13 ± 0.002°
• γ: 116.152 ± 0.003°
• Cell volume: 3623.2 ± 0.2 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No