Information card for entry 4064236

Structure parameters

• Formula: C30 H26 Cl2 N6 Pd
• Calculated formula: C30 H26 Cl2 N6 Pd
• SMILES: c1c(n2c(c([n+](n2)C)c2ccccc2)[Pd](c2c(c3ccccc3)[n+](nn2c2ccccc2)C)(Cl)Cl)cccc1
• Title of publication: Synthesis and Structure of 1,4-Diphenyl-3-methyl-1,2,3-triazol-5-ylidene Palladium Complexes and Application in Catalytic Hydroarylation of Alkynes
• Authors of publication: Saravanakumar, Rajendran; Ramkumar, Venkatachalam; Sankararaman, Sethuraman
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 6
• Pages of publication: 1689
• a: 8.9102 ± 0.0003 Å
• b: 13.8797 ± 0.0005 Å
• c: 11.8108 ± 0.0004 Å
• α: 90°
• β: 98.322 ± 0.001°
• γ: 90°
• Cell volume: 1445.27 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.047
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No