Information card for entry 7038710

Structure parameters

• Common name: [Pd(Cl)(NCPh)(IPr)(ItBu)]BF4
• Chemical name: chloro-benzonitrile-N,N?-bis-{2,6-(di-iso-propyl)phenyl}imidazol-2-ylidene-N,N?-(di-tert-butyl)imidazol-2-ylidene palladium (II) tetrafluoroborate
• Formula: C46 H62 B Cl4 F4 N5 Pd
• Calculated formula: C46 H62 B Cl4 F4 N5 Pd
• SMILES: [Pd](Cl)([N]#Cc1ccccc1)(=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=C1N(C=CN1C(C)(C)C)C(C)(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: 18.242 ± 0.003 Å
• b: 16.276 ± 0.002 Å
• c: 18.471 ± 0.003 Å
• α: 90°
• β: 115.779 ± 0.004°
• γ: 90°
• Cell volume: 4938.4 ± 1.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0756
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No