Information card for entry 4064001

Structure parameters

• Formula: C23 H28 Cl2 I2 N6 Pd
• Calculated formula: C23 H28 Cl2 I2 N6 Pd
• SMILES: c1(c(c2ccccc2)[n+](C)nn1CC)[Pd](c1c(c2ccccc2)[n+](C)nn1CC)(I)I.C(Cl)Cl
• 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: 12.7461 ± 0.0009 Å
• b: 17.2912 ± 0.0009 Å
• c: 14.153 ± 0.001 Å
• α: 90°
• β: 112.592 ± 0.005°
• γ: 90°
• Cell volume: 2879.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No