Information card for entry 1556928

Structure parameters

• Formula: C13 H21 I2 N3 Pd
• Calculated formula: C13 H21 I2 N3 Pd
• SMILES: [Pd](I)(I)([NH](CC)CC)=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: 17.5721 ± 0.0007 Å
• b: 12.5994 ± 0.0008 Å
• c: 8.4655 ± 0.0004 Å
• α: 90°
• β: 99.55 ± 0.003°
• γ: 90°
• Cell volume: 1848.27 ± 0.16 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 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: 0.0762
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1764
• Weighted residual factors for all reflections included in the refinement: 0.1857
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No