Information card for entry 7021285

Structure parameters

• Formula: C13 H15 Br2 N7 Pd
• Calculated formula: C13 H15 Br2 N7 Pd
• SMILES: [Pd]12(Br)[n]3c(CN4C=1N(N=C4)C)cccc3CN1C=2N(N=C1)C.[Br-]
• Title of publication: Pincer-type di(1,2,4-triazolin-5-ylidene)Pd(ii) complexes and their catalytic activities towards Cu- and amine-free Sonogashira reaction.
• Authors of publication: Huynh, Han Vinh; Lee, Chen-Shiang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 19
• Pages of publication: 6803 - 6809
• a: 8.1277 ± 0.001 Å
• b: 12.839 ± 0.0017 Å
• c: 15.837 ± 0.002 Å
• α: 90°
• β: 101.113 ± 0.003°
• γ: 90°
• Cell volume: 1621.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0398
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No