Information card for entry 1514493

Structure parameters

• Chemical name: [ONOcat]Fe(py)3
• Formula: C66 H90 Fe2 N4 O4
• Calculated formula: C66 H90 Fe2 N4 O4
• SMILES: [Fe]123(Oc4c([N]2([Fe]25(Oc6c([N]35c3c(O2)c(cc(c3)C(C)(C)C)C(C)(C)C)cc(cc6C(C)(C)C)C(C)(C)C)[n]2ccccc2)c2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)cc(cc4C(C)(C)C)C(C)(C)C)[n]1ccccc1
• Title of publication: Disulfide reductive elimination from an iron(iii) complex
• Authors of publication: Wong, Janice L.; Sánchez, Raúl Hernández; Logan, Jennifer Glancy; Zarkesh, Ryan A.; Ziller, Joseph W.; Heyduk, Alan F.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 1906
• a: 14.1943 ± 0.001 Å
• b: 14.2798 ± 0.001 Å
• c: 17.1104 ± 0.0013 Å
• α: 90°
• β: 113.995 ± 0.0009°
• γ: 90°
• Cell volume: 3168.4 ± 0.4 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 5
• 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: 0.0595
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No