Information card for entry 4064178

Structure parameters

• Formula: C18 H19 I2 N3 Pd
• Calculated formula: C18 H19 I2 N3 Pd
• SMILES: [Pd](I)(I)(=C1N(c2ccccc2N1C)C)C#[N]c1c(cccc1C)C
• Title of publication: Reactivity Differences of Palladium(II) Dimers Bearing Heterocyclic Carbenes with Two, One, or No α-Nitrogen Atoms toward Isocyanides
• Authors of publication: Han, Yuan; Yuan, Dan; Teng, Qiaoqiao; Huynh, Han Vinh
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 5
• Pages of publication: 1224
• a: 8.1193 ± 0.001 Å
• b: 8.1769 ± 0.0011 Å
• c: 15.721 ± 0.002 Å
• α: 100.158 ± 0.003°
• β: 90.542 ± 0.003°
• γ: 90.819 ± 0.003°
• Cell volume: 1027.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.029
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No