Information card for entry 4100758

Structure parameters

• Formula: C54 H52 Br Fe P Pd
• Calculated formula: C54 H52 Br Fe P Pd
• SMILES: [Pd](Br)([P]([c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[c]2([c]%10([c]9([c]8([c]72c2ccccc2)c2ccccc2)c2ccccc2)c2ccccc2)c2ccccc2)(C(C)(C)C)C(C)(C)C)c1ccccc1
• Title of publication: Synthesis, Structure, Theoretical Studies, and Ligand Exchange Reactions of Monomeric, T-Shaped Arylpalladium(II) Halide Complexes with an Additional, Weak Agostic Interaction
• Authors of publication: James P. Stambuli; Christopher D. Incarvito; Michael Bühl; John F. Hartwig
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 1184 - 1194
• a: 15.38 ± 0.003 Å
• b: 18.945 ± 0.004 Å
• c: 17.221 ± 0.003 Å
• α: 90°
• β: 116.14 ± 0.03°
• γ: 90°
• Cell volume: 4504.4 ± 1.6 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No