Information card for entry 7018452

Structure parameters

• Formula: C47 H48 B Cl2 P Pd S
• Calculated formula: C47 H48 B Cl2 P Pd S
• SMILES: [Pd]12([S]3c4c([P]1(c1ccccc1)c1ccccc1)cc(cc4C(c1cc(cc([B]([Cl]2)(c2ccccc2)c2ccccc2)c31)C(C)(C)C)(C)C)C(C)(C)C)Cl
• Title of publication: A study of M-X-BR(3) (M = Pt, Pd or Rh; X = Cl or I) interactions in square planar ambiphilic ligand complexes: structural, spectroscopic, electrochemical and computational comparisons with borane-free analogues.
• Authors of publication: Emslie, David J. H.; Cowie, Bradley E.; Oakley, Simon R.; Huk, Natalie L.; Jenkins, Hilary A.; Harrington, Laura E.; Britten, James F.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 12
• Pages of publication: 3523 - 3535
• a: 11.2575 ± 0.0005 Å
• b: 27.0326 ± 0.0013 Å
• c: 13.7991 ± 0.0007 Å
• α: 90°
• β: 97.258 ± 0.003°
• γ: 90°
• Cell volume: 4165.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1483
• Residual factor for significantly intense reflections: 0.0961
• Weighted residual factors for significantly intense reflections: 0.1936
• Weighted residual factors for all reflections included in the refinement: 0.2131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.218
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No