Information card for entry 4073356

Structure parameters

• Formula: C25 H25 Br N2 O5 Pd
• Calculated formula: C25 H25 Br N2 O5 Pd
• SMILES: [Pd]1([n]2c(c3[n]1cccc3)cccc2)(Br)C(Oc1ccccc1C/C=C/C(=O)OC)C(=O)OCC
• 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: 8.2576 ± 0.0009 Å
• b: 12.5536 ± 0.0014 Å
• c: 13.0012 ± 0.0014 Å
• α: 112.321 ± 0.003°
• β: 93.136 ± 0.003°
• γ: 101.218 ± 0.003°
• Cell volume: 1210.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No