Information card for entry 4080047

Structure parameters

• Formula: C41 H37 Cl5 N2 P2 Pt
• Calculated formula: C41 H37 Cl5 N2 P2 Pt
• SMILES: [PtH]12=C3N(c4c([P]1(c1ccccc1)c1ccccc1)cccc4)CCN3c1ccccc1[P]2(c1ccccc1)c1ccccc1.[Cl-].ClCCl.ClCCl
• 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: 12.2642 ± 0.0004 Å
• b: 13.1012 ± 0.0004 Å
• c: 13.1026 ± 0.0004 Å
• α: 93.964 ± 0.002°
• β: 100.921 ± 0.002°
• γ: 105.941 ± 0.002°
• Cell volume: 1971.21 ± 0.11 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0315
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for all reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.0603
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9732
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No