Information card for entry 4518960

Structure parameters

• Common name: jonon94
• Chemical name: [(FOX)Fe(CyOH)(OTf)][OTf-CyOH]
• Formula: C30 H41 F6 Fe N3 O11 S2
• Calculated formula: C30 H41 F6 Fe N3 O11 S2
• SMILES: [Fe]123([OH]CC45[N]1([C@H](OC4)c1[n]2cccc1)[C@@H](OC5)c1[n]3cccc1)(OS(=O)(=O)C(F)(F)F)[OH]C1CCCCC1.S(=O)(=O)([O-])C(F)(F)F.OC1CCCCC1
• Title of publication: An Iron-Based Dehydration Catalyst for Selective Formation of Styrene
• Authors of publication: Nachtigall, Olaf; VanderWeide, Andrew I.; Brennessel, William W.; Jones, William D.
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 10885 - 10891
• a: 10.094 ± 0.0002 Å
• b: 13.5688 ± 0.0003 Å
• c: 14.2285 ± 0.0002 Å
• α: 77.548 ± 0.002°
• β: 80.246 ± 0.002°
• γ: 80.97 ± 0.002°
• Cell volume: 1860.69 ± 0.06 ų
• Cell temperature: 100 ± 0.13 K
• Ambient diffraction temperature: 100 ± 0.13 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No