Information card for entry 7701219

Structure parameters

• Chemical name: trans-(3-chloropyridyl)-1-(2-methoxyphenyoxy)methyl-3-benzyllbenzimidazol-2-ylidene palladium(II) iodide
• Formula: C54 H48 Cl2 I4 N6 O4 Pd2
• Calculated formula: C54 H48 Cl2 I4 N6 O4 Pd2
• 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: 11.0243 ± 0.0001 Å
• b: 14.5623 ± 0.0002 Å
• c: 35.8034 ± 0.0005 Å
• α: 90°
• β: 98.441 ± 0.001°
• γ: 90°
• Cell volume: 5685.58 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0772
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1476
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No