Information card for entry 7701214

Structure parameters

• Chemical name: tris-(3-chloropyridyl)(methyl(cyclotriguaiacylenyl)methylbenzimidazol-2-ylidene)palladium(II) iodide pentane dichloromethane clathrate
• Formula: C76.5 H90 Cl4 I6 N9 O8.5 Pd3
• Calculated formula: C76.5 H83 Cl4 I6 N9 O8.5 Pd3
• Title of publication: Cyclotriveratrylene-tethered trinuclear palladium(ii)-NHC complexes; reversal of site selectivity in Suzuki-Miyaura reactions.
• Authors of publication: Fowler, Jonathan M.; Britton, Edward; Pask, Christopher M.; Willans, Charlotte E.; Hardie, Michaele J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 39
• Pages of publication: 14687 - 14695
• a: 15.6946 ± 0.0006 Å
• b: 15.8484 ± 0.0008 Å
• c: 21.611 ± 0.001 Å
• α: 104.839 ± 0.004°
• β: 111.072 ± 0.004°
• γ: 98.298 ± 0.003°
• Cell volume: 4679.2 ± 0.4 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0707
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No