Information card for entry 4073353

Structure parameters

• Formula: C14 H24 Br2 N2 Pd
• Calculated formula: C14 H24 Br2 N2 Pd
• SMILES: [Pd]1([N](=CC=[N]1C1CCCCC1)C1CCCCC1)(Br)Br
• 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: 7.3144 ± 0.0013 Å
• b: 10.319 ± 0.0018 Å
• c: 43.365 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3273.1 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1164
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No