Information card for entry 4345653

Structure parameters

• Formula: C36 H48 Br3 Fe N7 O
• Calculated formula: C36 H48 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: 11.7935 ± 0.0003 Å
• b: 13.1513 ± 0.0003 Å
• c: 14.3733 ± 0.0004 Å
• α: 76.546 ± 0.001°
• β: 83.877 ± 0.001°
• γ: 70.819 ± 0.001°
• Cell volume: 2046.65 ± 0.09 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1482
• Weighted residual factors for all reflections included in the refinement: 0.1562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No