Information card for entry 4341313

Structure parameters

• Formula: C9 H19 Br3 Fe N O
• Calculated formula: C9 H19 Br3 Fe N O
• SMILES: CC1(C)CCCC([NH+]1O[Fe](Br)(Br)Br)(C)C
• Title of publication: Oxidation of Alcohols and Activated Alkanes with Lewis Acid-Activated TEMPO.
• Authors of publication: Nguyen, Thuy-Ai D; Wright, Ashley M.; Page, Joshua S.; Wu, Guang; Hayton, Trevor W.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 21
• Pages of publication: 11377 - 11387
• a: 11.8901 ± 0.0009 Å
• b: 13.0806 ± 0.001 Å
• c: 9.4327 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1467.1 ± 0.2 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: 0.0304
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.0441
• Weighted residual factors for all reflections included in the refinement: 0.0462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No