Information card for entry 4088156

Structure parameters

• Formula: C26 H44 Fe I2 P2 Pd
• Calculated formula: C26 H44 Fe I2 P2 Pd
• SMILES: I[Pd]1[P]([c]23[cH]4[Fe]56789%102([cH]4[cH]9[cH]35)[cH]2[cH]8[cH]%10[cH]6[c]72[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C.[I-]
• 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: 11.9748 ± 0.0007 Å
• b: 19.6527 ± 0.001 Å
• c: 25.947 ± 0.0014 Å
• α: 90°
• β: 90.099 ± 0.003°
• γ: 90°
• Cell volume: 6106.3 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No