Information card for entry 4080045

Structure parameters

• Formula: C39 H33 Cl N2 P2 Pd
• Calculated formula: C39 H33 Cl N2 P2 Pd
• SMILES: [Pd]12(Cl)[P](c3ccccc3)(c3ccccc3)c3c(N4CCN(C24)c2c([P]1(c1ccccc1)c1ccccc1)cccc2)cccc3
• Title of publication: Isolation of N-Heterocyclic Alkyl Intermediates en Route to Transition Metal N-Heterocyclic Carbene Complexes: Insight into a C‒H Activation Mechanism
• Authors of publication: Pan, Baofei; Pierre, Sadrach; Bezpalko, Mark W.; Napoline, J. Wesley; Foxman, Bruce M.; Thomas, Christine M.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 2
• Pages of publication: 704
• a: 15.6111 ± 0.0007 Å
• b: 11.1454 ± 0.0005 Å
• c: 18.7778 ± 0.0008 Å
• α: 90°
• β: 95.698 ± 0.002°
• γ: 90°
• Cell volume: 3251 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• 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: 0.0254
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for all reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.0502
• Weighted residual factors for all reflections included in the refinement: 0.0535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No