Information card for entry 4345655

Structure parameters

• Formula: C54 H69 Fe N7 O
• Calculated formula: C54 H69 Fe N7 O
• SMILES: C1c2ccc(/C=N/c3c(C(C)C)cccc3C(C)C)n2[Fe]23([N]1(Cc1ccc(/C=N/c4c(cccc4C(C)C)C(C)C)n21)Cc1ccc(/C=N/c2c(cccc2C(C)C)C(C)C)n31)[OH2]
• Title of publication: Tuning the Fe(II/III) Redox Potential in Nonheme Fe(II)-Hydroxo Complexes through Primary and Secondary Coordination Sphere Modifications.
• Authors of publication: Gordon, Zachary; Drummond, Michael J.; Matson, Ellen M.; Bogart, Justin A.; Schelter, Eric J.; Lord, Richard L.; Fout, Alison R.
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 9
• Pages of publication: 4852 - 4863
• a: 17.0345 ± 0.0005 Å
• b: 17.0345 Å
• c: 17.0345 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4942.97 ± 0.15 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 198
• Hermann-Mauguin space group symbol: P 21 3
• Hall space group symbol: P 2ac 2ab 3
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No