Information card for entry 4087193

Structure parameters

• Formula: C13 H19 Cl2 N3 Pd
• Calculated formula: C13 H19 Cl2 N3 Pd
• SMILES: [Pd](Cl)(Cl)(=C1N(C=CN1C)CCCC)[n]1ccccc1
• Title of publication: A New Mode of Operation of Pd-NHC Systems Studied in a Catalytic Mizoroki‒Heck Reaction
• Authors of publication: Astakhov, Alexander V.; Khazipov, Oleg V.; Chernenko, Andrey Yu.; Pasyukov, Dmitry V.; Kashin, Alexey S.; Gordeev, Evgeniy G.; Khrustalev, Victor N.; Chernyshev, Victor M.; Ananikov, Valentine P.
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 10
• Pages of publication: 1981
• a: 13.48 ± 0.003 Å
• b: 7.92 ± 0.0016 Å
• c: 29.4 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3138.8 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0834
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1442
• Weighted residual factors for all reflections included in the refinement: 0.1565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.9699 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No