Information card for entry 1506179

Structure parameters

• Formula: C31 H31 I N P Pd
• Calculated formula: C31 H31 I N P Pd
• SMILES: I[Pd]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)[N]2(CC(c3c(C2)cccc3)C1)CC=C
• Title of publication: New 4-spiroannulated tetrahydroisoquinolines by a one-pot sequential procedure. isolation and characterization of sigma-alkylpalladium heck intermediates.
• Authors of publication: Beccalli, Egle M.; Broggini, Gianluigi; Martinelli, Michela; Masciocchi, Norberto; Sottocornola, Silvia
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 20
• Pages of publication: 4521 - 4524
• a: 9.458 ± 0.002 Å
• b: 11.332 ± 0.002 Å
• c: 13.604 ± 0.002 Å
• α: 76.51 ± 0.01°
• β: 86.68 ± 0.02°
• γ: 82.32 ± 0.02°
• Cell volume: 1404.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0245
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for significantly intense reflections: 0.0497
• Weighted residual factors for all reflections included in the refinement: 0.0514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No