Information card for entry 4073354

Structure parameters

• Formula: C10 H14 Br2 O4 Pd2
• Calculated formula: C10 H14 Br2 O4 Pd2
• SMILES: C1[CH]2=[CH]([Pd]312[Br][Pd]12([Br]3)C[CH]1=[CH]2C(=O)OC)C(=O)OC
• 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: 5.0296 ± 0.0005 Å
• b: 5.9963 ± 0.0006 Å
• c: 12.2441 ± 0.0011 Å
• α: 85.413 ± 0.002°
• β: 80.885 ± 0.002°
• γ: 86.155 ± 0.002°
• Cell volume: 362.88 ± 0.06 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: 0.0342
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No