Information card for entry 4073352

Structure parameters

• Formula: C20 H18 N2 O3 Pd
• Calculated formula: C20 H18 N2 O3 Pd
• SMILES: [Pd]12([n]3c(c4[n]2cccc4)cccc3)c2c(OC1C(=O)OCC)cccc2
• Title of publication: An Allylpalladium(IV) Intermediate in the Synthesis of Highly Substituted Benzoxepines and Benzopyrans via Reactions of Stable Pallada(II)cycles with Allyl Bromides
• Authors of publication: Guo, Ruiyun; Portscheller, Janelle L.; Day, Victor W.; Malinakova, Helena C.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 15
• Pages of publication: 3874
• a: 7.9471 ± 0.0007 Å
• b: 19.6757 ± 0.0017 Å
• c: 11.1282 ± 0.001 Å
• α: 90°
• β: 99.475 ± 0.002°
• γ: 90°
• Cell volume: 1716.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0961
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for significantly intense reflections: 0.1619
• Weighted residual factors for all reflections included in the refinement: 0.176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No