Information card for entry 4089638

Structure parameters

• Formula: C30 H40 Br N3 O2 Pd
• Calculated formula: C30 H40 Br N3 O2 Pd
• SMILES: [Pd]12([n]3c(c4[n]1ccc(c4)C(C)(C)C)cc(cc3)C(C)(C)C)[N](O)=C(Cc1c2cccc1)C.[Br-].O=C(C)C
• Title of publication: Cyclopalladated Complexes Derived from Phenylacetone Oxime. Insertion Reactions of Carbon Monoxide, Isocyanides, and Alkynes. Novel Amidines of the Isoquinoline Series
• Authors of publication: Abellán-López, Antonio; Chicote, María-Teresa; Bautista, Delia; Vicente, José
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 24
• Pages of publication: 7612
• a: 9.552 ± 0.002 Å
• b: 12.34 ± 0.003 Å
• c: 13.006 ± 0.003 Å
• α: 89.319 ± 0.004°
• β: 79.561 ± 0.005°
• γ: 78.763 ± 0.004°
• Cell volume: 1478.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0381
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No