Information card for entry 7030119

Structure parameters

• Formula: C14 H16 N2 O Pd
• Calculated formula: C14 H16 N2 O Pd
• SMILES: [Pd]1([n]2c(c3[n]1cccc3)cccc2)(C)CC(=O)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: 7.674 ± 0.0007 Å
• b: 9.148 ± 0.0007 Å
• c: 9.486 ± 0.0006 Å
• α: 84.007 ± 0.001°
• β: 80.678 ± 0.005°
• γ: 79.39 ± 0.004°
• Cell volume: 643.99 ± 0.09 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: 0.039
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.77487 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No