Information card for entry 4088163

Structure parameters

• Formula: C51 H46 B Br Cl2 F20 Fe P2 Pd
• Calculated formula: C51 H46 B Br Cl2 F20 Fe P2 Pd
• SMILES: [Fe]12345678([c]9([P]%10(C(C)(C)C)C(C)(C)C)[cH]3[cH]4[cH]5[cH]69)[c]3([cH]1[cH]2[cH]8[cH]73)[P](C(C)(C)C)(C(C)(C)C)[Pd]%10Br.ClCCl.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• 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: 14.3543 ± 0.0005 Å
• b: 20.16 ± 0.0006 Å
• c: 19.1207 ± 0.0008 Å
• α: 90°
• β: 90.5055 ± 0.0013°
• γ: 90°
• Cell volume: 5533 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.0681
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No