Information card for entry 4077494

Structure parameters

• Common name: Dichloro{1-{(R)-1-[(S)-2-(diphenylphosphino-(kP)ferrocenyl]ethyl}-3-phenyl-5-methyl-1H-pyrazole-(kN}palladium (2)
• Formula: C36 H34 Cl7 Fe N2 P Pd
• Calculated formula: C36 H34 Cl7 Fe N2 P Pd
• SMILES: [Pd]1([P]([c]23[Fe]456789%10([c]2([cH]4[cH]5[cH]36)[C@H](n2[n]1c(cc2C)c1ccccc1)C)[cH]1[cH]7[cH]8[cH]9[cH]%101)(c1ccccc1)c1ccccc1)(Cl)Cl.C(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Chiral Palladium(II)−Bis(trichlorosilyl) Complexes. Synthesis, Structure, and Combined QM/MM Computational Studies
• Authors of publication: Woo, Tom K.; Pioda, Giorgio; Rothlisberger, Ursula; Togni, Antonio
• Journal of publication: Organometallics
• Year of publication: 2000
• Journal volume: 19
• Journal issue: 11
• Pages of publication: 2144
• a: 9.7555 ± 0.0015 Å
• b: 20.737 ± 0.003 Å
• c: 10.4 ± 0.002 Å
• α: 90°
• β: 107.837 ± 0.001°
• γ: 90°
• Cell volume: 2002.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0808
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections: 0.1936
• Weighted residual factors for significantly intense reflections: 0.1791
• Goodness-of-fit parameter for all reflections: 1.007
• Goodness-of-fit parameter for significantly intense reflections: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No