Information card for entry 7038709

Structure parameters

• Common name: [Pd(Cl)(NCPh)(IMes)2]BF4
• Chemical name: chloro-benzonitrile-N,N?-bis{2,4,6-(trimethyl)phenyl}imidazol-2-ylidene-N,N?-bis{2,4,6-(trimethyl)phenyl} imidazol-2-ylidene palladium(II) tetrafluoroborate
• Formula: C50 H54 B Cl4 F4 N5 Pd
• Calculated formula: C50 H54 B Cl4 F4 N5 Pd
• SMILES: [Pd](Cl)([N]#Cc1ccccc1)(=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.ClC(Cl)Cl.[B](F)(F)(F)[F-]
• Title of publication: Homoleptic and heteroleptic bis-NHC Cu(i) complexes as carbene transfer reagents.
• Authors of publication: Santoro, Orlando; Lazreg, Faïma; Cordes, David B.; Slawin, Alexandra M. Z.; Cazin, Catherine S. J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 12
• Pages of publication: 4970 - 4973
• a: 11.609 ± 0.004 Å
• b: 10.843 ± 0.003 Å
• c: 20.674 ± 0.007 Å
• α: 90°
• β: 91.013 ± 0.008°
• γ: 90°
• Cell volume: 2602 ± 1.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1598
• Residual factor for significantly intense reflections: 0.1213
• Weighted residual factors for significantly intense reflections: 0.3075
• Weighted residual factors for all reflections included in the refinement: 0.3253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No