Information card for entry 4064002

Structure parameters

• Formula: C22 H26 Cl2 N6 Pd
• Calculated formula: C22 H26 Cl2 N6 Pd
• SMILES: c1(c(c2ccccc2)[n+](C)nn1CC)[Pd](Cl)(c1c(c2ccccc2)[n+](C)nn1CC)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: 8.2661 ± 0.0002 Å
• b: 8.8875 ± 0.0003 Å
• c: 9.3445 ± 0.0003 Å
• α: 108.081 ± 0.003°
• β: 115.551 ± 0.003°
• γ: 91.735 ± 0.002°
• Cell volume: 577.89 ± 0.04 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: 0.0421
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No