Information card for entry 7706714

Structure parameters

• Formula: C61 H50 Fe2 Hg O P2 Pd
• Calculated formula: C61 H50 Fe2 Hg O P2 Pd
• SMILES: [Hg]1[c]23[Fe]456789%10([c]2([P]([Pd]2([P]([c]%11%12[c]%131[Fe]1%14%15%16%17%18%11([cH]%12[cH]1[cH]%13%14)[cH]1[cH]%15[cH]%16[cH]%17[cH]%181)(c1ccccc1)c1ccccc1)[CH](c1ccccc1)=[CH]2C(=O)/C=C/c1ccccc1)(c1ccccc1)c1ccccc1)[cH]4[cH]5[cH]36)[cH]1[cH]7[cH]8[cH]9[cH]%101
• Title of publication: Palladium(0) complexes of diferrocenylmercury diphosphines: synthesis, X-ray structure analyses, catalytic isomerization, and C-Cl bond activation.
• Authors of publication: Tagne Kuate, Alain C.; Lalancette, Roger A.; Bockfeld, Dirk; Tamm, Matthias; Jäkle, Frieder
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 13
• Pages of publication: 4512 - 4518
• a: 9.5692 ± 0.0001 Å
• b: 12.8337 ± 0.0002 Å
• c: 20.1024 ± 0.0003 Å
• α: 90°
• β: 91.986 ± 0.001°
• γ: 90°
• Cell volume: 2467.26 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No