Information card for entry 1545272

Structure parameters

• Formula: C11 H23 Br4 Fe N2
• Calculated formula: C11 H23 Br4 Fe N2
• SMILES: Br[Fe](Br)(Br)[Br-].[N+]1(=CN(C(C)(C)C)CC1)C(C)(C)C
• Title of publication: Esterification of the Primary Benzylic C-H Bonds with Carboxylic Acids Catalyzed by Ionic Iron(III) Complexes Containing an Imidazolinium Cation.
• Authors of publication: Lu, Bing; Zhu, Fan; Sun, Hong-Mei; Shen, Qi
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 5
• Pages of publication: 1132 - 1135
• a: 15.3952 ± 0.0008 Å
• b: 13.019 ± 0.0006 Å
• c: 38.748 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7766.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1576
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.1629
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No