Information card for entry 7025857

Structure parameters

• Formula: C42 H41 B F4 I N O3 P2 Pd
• Calculated formula: C42 H39 B F4 I N O3 P2 Pd
• SMILES: I[Pd]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)c1c([n+](oc1C)C)C.[B](F)(F)(F)[F-].O.O
• Title of publication: Expanding the family of mesoionic complexes: donor properties and catalytic impact of palladated isoxazolylidenes.
• Authors of publication: Iglesias, Manuel; Albrecht, Martin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 22
• Pages of publication: 5213 - 5215
• a: 13.3917 ± 0.0009 Å
• b: 15.7897 ± 0.001 Å
• c: 20.5894 ± 0.0015 Å
• α: 92.386 ± 0.006°
• β: 99.693 ± 0.006°
• γ: 90.623 ± 0.005°
• Cell volume: 4287.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1264
• Residual factor for significantly intense reflections: 0.1155
• Weighted residual factors for significantly intense reflections: 0.3298
• Weighted residual factors for all reflections included in the refinement: 0.3373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No