Information card for entry 1514494

Structure parameters

• Chemical name: {[ONOcat]Fe(py)}2
• Formula: C45 H58 Fe N5 O2
• Calculated formula: C45 H58 Fe N5 O2
• SMILES: [Fe]12(Oc3c(cc(cc3N2c2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1.CC#N
• 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: 14.0101 ± 0.0006 Å
• b: 15.7187 ± 0.0007 Å
• c: 19.934 ± 0.0008 Å
• α: 90°
• β: 97.6912 ± 0.0005°
• γ: 90°
• Cell volume: 4350.4 ± 0.3 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No