Information card for entry 4078386

Structure parameters

• Formula: C21 H27 F3 N4 O4 Pd S
• Calculated formula: C21 H25 F3 N4 O4 Pd S
• Title of publication: Synthesis of Mercury(II) and Palladium(II) Organometallic Derivatives of Terephthaldehyde by Metalation, Transmetalation, Oxidation, and Condensation Reactions. X-ray Crystal Structures oftrans-[PdCl{C6H3(CO2H)2-2,5}(PPh3)2]·Me2CO·2MeOH,trans-[PdCl{C6H3(CHO)-2-(CO2H)-5}(PPh3)2]·2CH2Cl2, and [Pd{C6H3(CHNC6H4NH2-4)-2-(CHO)-5}(N,N,N‘,N‘-Tetramethylethylenediamine)]CF3SO3. Molecular Assemblies through [Pd]−Cl···HO2C−Aryl and [Pd]−Cl···HOMe HO(O)C−Aryl Hydrogen Bonds†
• Authors of publication: Vicente, José; Abad, José-Antonio; Rink, Barbara; Hernández, Francisco-Santos; Ramírez de Arellano, M. Carmen
• Journal of publication: Organometallics
• Year of publication: 1997
• Journal volume: 16
• Journal issue: 24
• Pages of publication: 5269
• a: 10.786 ± 0.002 Å
• b: 10.998 ± 0.002 Å
• c: 11.14 ± 0.002 Å
• α: 74.991 ± 0.012°
• β: 75.398 ± 0.01°
• γ: 82.864 ± 0.014°
• Cell volume: 1232.7 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for all reflections: 0.0782
• Weighted residual factors for significantly intense reflections: 0.0742
• Goodness-of-fit parameter for all reflections: 0.945
• Goodness-of-fit parameter for significantly intense reflections: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No