Information card for entry 7031195

Structure parameters

• Formula: C36 H34 I2 N8 Pd
• Calculated formula: C36 H34 I2 N8 Pd
• SMILES: c1ccccc1c1c2[Pd](I)(c3c(c4ccccc4)n(n[n+]3Cc3c(c4c(C[n+]2nn1C)cccc4)cccc3)C)I.N#CC.N#CC
• Title of publication: Facile base-free in situ generation and palladation of mesoionic and normal N-heterocyclic carbenes at ambient conditions.
• Authors of publication: Sureshbabu, Bemineni; Ramkumar, Venkatachalam; Sankararaman, Sethuraman
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 28
• Pages of publication: 10710 - 10712
• a: 18.6769 ± 0.0003 Å
• b: 12.2264 ± 0.0002 Å
• c: 18.2277 ± 0.0003 Å
• α: 90°
• β: 119.715 ± 0.001°
• γ: 90°
• Cell volume: 3614.98 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0229
• Residual factor for significantly intense reflections: 0.0194
• Weighted residual factors for significantly intense reflections: 0.0457
• Weighted residual factors for all reflections included in the refinement: 0.0478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No