Information card for entry 1514492

Structure parameters

• Chemical name: [ONOq]Fe(ortho-C6O2Cl4)(py)
• Formula: C43 H55 Cl4 Fe N2 O5
• Calculated formula: C43 H55 Cl4 Fe N2 O5
• SMILES: [Fe]123(Oc4c(N3c3c(O1)c(cc(c3)C(C)(C)C)C(C)(C)C)cc(cc4C(C)(C)C)C(C)(C)C)(Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2)[n]1ccccc1.CCOCC
• 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: 12.6068 ± 0.0011 Å
• b: 24.431 ± 0.002 Å
• c: 16.6177 ± 0.0014 Å
• α: 90°
• β: 111.803 ± 0.0009°
• γ: 90°
• Cell volume: 4752.1 ± 0.7 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0916
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1486
• Weighted residual factors for all reflections included in the refinement: 0.1709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No