Information card for entry 4118929

Structure parameters

• Formula: C9 H18 Cl3 Fe N O
• Calculated formula: C9 H18 Cl3 Fe N O
• SMILES: C1(C)(C)CCCC([N]1=[O][Fe](Cl)(Cl)Cl)(C)C
• Title of publication: Tuning the Reactivity of TEMPO by Coordination to a Lewis Acid: Isolation and Reactivity of MCl3(η1-TEMPO) (M = Fe, Al)
• Authors of publication: Jeremiah J. Scepaniak; Ashley M. Wright; Richard A. Lewis; Guang Wu; Trevor W. Hayton
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 19350 - 19353
• a: 11.5432 ± 0.0004 Å
• b: 12.7958 ± 0.0006 Å
• c: 9.2771 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1370.27 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0218
• Residual factor for significantly intense reflections: 0.0193
• Weighted residual factors for significantly intense reflections: 0.0518
• Weighted residual factors for all reflections included in the refinement: 0.0537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No