Information card for entry 7030118

Structure parameters

• Formula: C18 H18 N2 Pd
• Calculated formula: C18 H18 N2 Pd
• SMILES: [Pd]1([n]2c(c3[n]1cccc3)cccc2)(C)c1ccc(cc1)C
• Title of publication: Synthetic and computational studies of the palladium(IV) system Pd(alkyl)(aryl)(alkynyl)(bidentate)(triflate) exhibiting selectivity in C-C reductive elimination.
• Authors of publication: Sharma, Manab; Ariafard, Alireza; Canty, Allan J.; Yates, Brian F.; Gardiner, Michael G.; Jones, Roderick C.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 38
• Pages of publication: 11820 - 11828
• a: 47.366 ± 0.002 Å
• b: 8.495 ± 0.0009 Å
• c: 25.065 ± 0.0015 Å
• α: 90°
• β: 115.36 ± 0.001°
• γ: 90°
• Cell volume: 9113.6 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0466
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.77487 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No