Information card for entry 4064000

Structure parameters

• Formula: C22 H26 I2 N6 Pd
• Calculated formula: C22 H26 I2 N6 Pd
• SMILES: I[Pd](I)(c1n(n[n+](c1c1ccccc1)C)CC)c1n(n[n+](c1c1ccccc1)C)CC
• Title of publication: Synthesis and Tunability of Abnormal 1,2,3-Triazolylidene Palladium and Rhodium Complexes
• Authors of publication: Poulain, Aurélie; Canseco-Gonzalez, Daniel; Hynes-Roche, Rachel; Müller-Bunz, Helge; Schuster, Oliver; Stoeckli-Evans, Helen; Neels, Antonia; Albrecht, Martin
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 5
• Pages of publication: 1021
• a: 9.5874 ± 0.0007 Å
• b: 13.4276 ± 0.0009 Å
• c: 19.6702 ± 0.0014 Å
• α: 90°
• β: 102.35 ± 0.008°
• γ: 90°
• Cell volume: 2473.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0513
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No