Information card for entry 4088159

Structure parameters

• Formula: C51 H46 B Br Cl2 F20 Fe P2 Pd
• Calculated formula: C51 H46 B Br Cl2 F20 Fe P2 Pd
• Title of publication: Structural, Computational, and Spectroscopic Investigation of [Pd(κ3-1,1′-bis(di-tert-butylphosphino)ferrocenediyl)X]+ (X = Cl, Br, I) Compounds
• Authors of publication: Blass, Brittany L.; Hernández Sánchez, Raúl; Decker, Victoria A.; Robinson, Michael J.; Piro, Nicholas A.; Kassel, W. Scott; Diaconescu, Paula L.; Nataro, Chip
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 4
• Pages of publication: 462
• a: 14.177 ± 0.003 Å
• b: 20.023 ± 0.003 Å
• c: 18.731 ± 0.004 Å
• α: 90°
• β: 91.728 ± 0.006°
• γ: 90°
• Cell volume: 5314.7 ± 1.8 ų
• Cell temperature: 78 ± 2 K
• Ambient diffraction temperature: 78.15 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0807
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No