Information card for entry 1556930

Structure parameters

• Formula: C16 H19 I2 N3 Pd
• Calculated formula: C16 H19 I2 N3 Pd
• SMILES: [Pd](I)(I)([NH2]Cc1ccccc1)=C1N(c2ccccc2N1C)C
• Title of publication: Preventing Pd‒NHC bond cleavage and switching from nano-scale to molecular catalytic systems: amines and temperature as catalyst activators
• Authors of publication: Khazipov, Oleg V.; Shevchenko, Maxim A.; Pasyukov, Dmitry V.; Chernenko, Andrey Yu.; Astakhov, Alexander V.; Tafeenko, Victor A.; Chernyshev, Victor M.; Ananikov, Valentine P.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 5
• Pages of publication: 1228 - 1247
• a: 9.5333 ± 0.0007 Å
• b: 10.964 ± 0.0008 Å
• c: 11.3716 ± 0.0007 Å
• α: 62.48 ± 0.005°
• β: 79.571 ± 0.005°
• γ: 67.896 ± 0.005°
• Cell volume: 976.59 ± 0.13 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0843
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1824
• Weighted residual factors for all reflections included in the refinement: 0.2174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No