Information card for entry 7044192

Structure parameters

• Common name: Fe(PDI)(neopentoxide)
• Chemical name: 2,6-dimethylphenyl bis(imino)pyridine iron (mono)alkoxide
• Formula: C30 H38 Fe N3 O
• Calculated formula: C30 H38 Fe N3 O
• SMILES: [Fe]12(OCC(C)(C)C)[N](c3c(cccc3C)C)=C(C)c3[n]1c(ccc3)C(=[N]2c1c(cccc1C)C)C
• Title of publication: The Role of Ligand Redox Non-Innocence in Ring-Opening Polymerization Reactions Catalysed by Bis(imino)pyridine Iron Alkoxide Complexes
• Authors of publication: Delle Chiaie, Kayla R.; Biernesser, Ashley B.; Ortuño, Manuel Angel; Dereli, Büsra; Iovan, Diana Alexandra; Wilding, Matthew J. T.; Li, Bo; Cramer, Christopher J.; Byers, Jeffery Allen
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 9.616 ± 0.0006 Å
• b: 15.1762 ± 0.0008 Å
• c: 18.9657 ± 0.0011 Å
• α: 80.409 ± 0.004°
• β: 89.607 ± 0.004°
• γ: 89.916 ± 0.004°
• Cell volume: 2729 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1365
• Residual factor for significantly intense reflections: 0.1087
• Weighted residual factors for significantly intense reflections: 0.2768
• Weighted residual factors for all reflections included in the refinement: 0.3238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.23
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No