Information card for entry 4345652

Structure parameters

• Formula: C36 H30 Br3 Fe N7 O
• Calculated formula: C36 H30 Br3 Fe N7 O
• SMILES: Brc1c2n([Fe]34(O)[N](C2)(Cc2n3c(cc2Br)/C=[NH+]/c2ccccc2)Cc2n4c(cc2Br)/C=N/c2ccccc2)c(c1)/C=[NH+]/c1ccccc1
• 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: 12.7341 ± 0.0007 Å
• b: 16.2049 ± 0.0008 Å
• c: 16.4602 ± 0.0008 Å
• α: 90°
• β: 92.915 ± 0.002°
• γ: 90°
• Cell volume: 3392.2 ± 0.3 ų
• Cell temperature: 100.01 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0834
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No