Information card for entry 7113149

Structure parameters

• Common name: FeCl(O2NO)BuMe
• Formula: C29 H41 Cl Fe N O3
• Calculated formula: C29 H41 Cl Fe N O3
• SMILES: [Fe]123(Cl)[O]4C(C[N]3(Cc3cc(cc(c3O2)C(C)(C)C)C)Cc2c(O1)c(cc(c2)C)C(C)(C)C)CCC4
• Title of publication: Iron(III) amine-bis(phenolate) complexes as catalysts for the coupling of alkyl halides with aryl Grignard reagents
• Authors of publication: Chowdhury, Rajoshree Roy; Crane, Angela K.; Fowler, Candace; Kwong, Philip; Kozak, Christopher M.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2008
• Journal issue: 1
• Pages of publication: 94 - 96
• a: 9.7824 ± 0.0008 Å
• b: 25.0778 ± 0.0019 Å
• c: 12.3276 ± 0.0009 Å
• α: 90°
• β: 95.078 ± 0.002°
• γ: 90°
• Cell volume: 3012.4 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0835
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.189
• Weighted residual factors for all reflections included in the refinement: 0.1975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7102769
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No