Information card for entry 4076976

Structure parameters

• Formula: C12 H16 Br F N2 Pd
• Calculated formula: C12 H16 Br F N2 Pd
• SMILES: [Pd]1([NH2]Cc2c1cc(F)cc2)(Br)C#[N]C(C)(C)C
• Title of publication: Palladium-Assisted Formation of Carbon−Carbon Bonds. Part 10.1Insertion Reactions of Isocyanides into the Pd−C Bond of Orthopalladated Primary Amines. Synthesis of 2-R-Aminoisoindolinium Salts (R =tBu, 2,6-Xylyl)
• Authors of publication: Vicente, José; Saura-Llamas, Isabel; Grünwald, Claus; Alcaraz, Carmen; Jones, Peter G.; Bautista, Delia
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 17
• Pages of publication: 3587
• a: 5.358 ± 0.0003 Å
• b: 10.0813 ± 0.0006 Å
• c: 13.6049 ± 0.0008 Å
• α: 80.825 ± 0.005°
• β: 82.462 ± 0.004°
• γ: 76.751 ± 0.004°
• Cell volume: 702.73 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0241
• Residual factor for significantly intense reflections: 0.0213
• Weighted residual factors for significantly intense reflections: 0.0488
• Weighted residual factors for all reflections included in the refinement: 0.05
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No