Information card for entry 1555486

Structure parameters

• Formula: C25 H19.78 N3 O2.39 Pd
• Calculated formula: C25 H19.775 N3 O2.3875 Pd
• SMILES: c12c(cccc1)c1cc(cn1[Pd]12[n]2cccc3ccc4ccc[n]1c4c23)C(=O)OCC.O
• Title of publication: Pyrrole as a Directing Group: Regioselective Pd(II)-Catalyzed Alkylation and Benzylation at the Benzene Core of 2-Phenylpyrroles.
• Authors of publication: Wiest, Johannes M.; Pöthig, Alexander; Bach, Thorsten
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 4
• Pages of publication: 852 - 855
• a: 8.4976 ± 0.0004 Å
• b: 11.7441 ± 0.0005 Å
• c: 20.5928 ± 0.001 Å
• α: 80.687 ± 0.003°
• β: 83.765 ± 0.003°
• γ: 78.031 ± 0.003°
• Cell volume: 1977.91 ± 0.16 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No