Information card for entry 4087194

Structure parameters

• Formula: C14 H15 I2 N3 Pd
• Calculated formula: C14 H15 I2 N3 Pd
• SMILES: [Pd](I)(I)(=C1N(c2c(N1C)cccc2)C)[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: 8.141 ± 0.0016 Å
• b: 12.504 ± 0.003 Å
• c: 17.364 ± 0.004 Å
• α: 90°
• β: 93.98 ± 0.03°
• γ: 90°
• Cell volume: 1763.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.9699 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No