Information card for entry 7701215

Structure parameters

• Chemical name: tris-methyl(methylbenzimidazol-1-yl)cyclotriguaiacylenyl hexafluorophosphate
• Formula: C51 H51 F18 N6 O6 P3
• Calculated formula: C51 H51 F18 N6 O6 P3
• 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: 7.4847 ± 0.0009 Å
• b: 16.4088 ± 0.0017 Å
• c: 22.788 ± 0.003 Å
• α: 75.41 ± 0.011°
• β: 80.946 ± 0.012°
• γ: 78.773 ± 0.01°
• Cell volume: 2639.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2239
• Residual factor for significantly intense reflections: 0.1131
• Weighted residual factors for significantly intense reflections: 0.2906
• Weighted residual factors for all reflections included in the refinement: 0.338
• Goodness-of-fit parameter for all reflections included in the refinement: 0.912
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No