Information card for entry 1550980

Structure parameters

• Chemical name: (butylPDPtBu)Fe(SPh)2
• Formula: C39 H51 Fe N5 S2
• Calculated formula: C39 H51 Fe N5 S2
• SMILES: [Fe]12(Sc3ccccc3)(Sc3ccccc3)[n]3c(cccc3c3[n]2n(c(c3)C(C)(C)C)CCCC)c2[n]1n(c(c2)C(C)(C)C)CCCC
• Title of publication: Tuning ligand field strength with pendent Lewis acids: access to high spin iron hydrides
• Authors of publication: Kiernicki, John J.; Shanahan, James P.; Zeller, Matthias; Szymczak, Nathaniel K.
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 9.2208 ± 0.001 Å
• b: 15.9972 ± 0.0018 Å
• c: 25.443 ± 0.003 Å
• α: 90°
• β: 93.373 ± 0.006°
• γ: 90°
• Cell volume: 3746.5 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0915
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1607
• Weighted residual factors for all reflections included in the refinement: 0.1807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No