Information card for entry 1514489

Structure parameters

• Chemical name: [ONOq]FeCl2
• Formula: C35 H48 Cl2 Fe N O2
• Calculated formula: C35 H48 Cl2 Fe N O2
• SMILES: Cl[Fe]12(Cl)Oc3c([N]2=c2c(=[O]1)c(cc(c2)C(C)(C)C)C(C)(C)C)cc(cc3C(C)(C)C)C(C)(C)C.Cc1ccccc1
• 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: 10.1903 ± 0.0006 Å
• b: 12.5783 ± 0.0008 Å
• c: 27.2498 ± 0.0017 Å
• α: 90°
• β: 96.4952 ± 0.0008°
• γ: 90°
• Cell volume: 3470.4 ± 0.4 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 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: 0.0539
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No