Information card for entry 4088158

Structure parameters

• Formula: C26 H44 Fe I2 P2 Pd
• Calculated formula: C26 H44 Fe I2 P2 Pd
• SMILES: [I-].[Fe]12345678([c]9([cH]8[cH]1[cH]2[cH]39)[P]1(C(C)(C)C)C(C)(C)C)[cH]2[cH]7[cH]6[cH]5[c]42[P](C(C)(C)C)(C(C)(C)C)[Pd]1I
• 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: 12.0625 ± 0.0004 Å
• b: 19.635 ± 0.0007 Å
• c: 26.2605 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6219.7 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No