Information card for entry 4304333

Structure parameters

• Common name: (tmpda)Fe(mesBF)Cl
• Formula: C33 H43 Cl Fe N2 O3
• Calculated formula: C33 H43 Cl Fe N2 O3
• SMILES: [Fe]12(Cl)(OC(=O)C(=[O]1)c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[N](C)(C)CCC[N]2(C)C
• Title of publication: Iron(II) Complexes of Sterically Bulky α-Ketocarboxylates. Structural Models for α-Ketoacid-Dependent Nonheme Iron Halogenases
• Authors of publication: Seth J. Friese; Benjamin E. Kucera; Victor G. Young; Lawrence Que; William B. Tolman
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 1324 - 1331
• a: 11.7003 ± 0.0016 Å
• b: 15.954 ± 0.002 Å
• c: 16.978 ± 0.002 Å
• α: 90°
• β: 96.568 ± 0.002°
• γ: 90°
• Cell volume: 3148.4 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No