Information card for entry 1551003

Structure parameters

• Chemical name: [TEA][tBudmxFe2(OH)Cl2]
• Formula: C65 H91 Cl2 Fe2 N5 O4
• Calculated formula: C65 H93 Cl2 Fe2 N5 O4
• SMILES: [Fe]12(Cl)[OH][Fe]3(Cl)[n]4c(=C(c5n3c(C(C)(C)C)cc5)c3cccc5c3Oc3c(C5(C)C)cccc3C(=c3[n]2c(C(C)(C)C)cc3)c2n1c(cc2)C(C)(C)C)ccc4C(C)(C)C.O1CCCC1.O1CCCC1.[N+](CC)(CC)(CC)CC
• Title of publication: Diiron Oxo Reactivity in a Weak-Field Environment
• Authors of publication: Betley, Theodore; Johnson, Elizabeth J.; Kleinlein, Claudia; Musgrave, Rebecca A.
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 19.2846 ± 0.0013 Å
• b: 12.6737 ± 0.0009 Å
• c: 26.2797 ± 0.0018 Å
• α: 90°
• β: 102.879 ± 0.001°
• γ: 90°
• Cell volume: 6261.4 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No