Information card for entry 4304335

Structure parameters

• Common name: [(TPA)Fe(ptolylBF)ClO4]2
• Formula: C84 H78 Cl10 Fe2 N8 O14
• Calculated formula: C84 H78 Cl10 Fe2 N8 O14
• SMILES: C1(C(=O)c2c(cccc2c2ccc(cc2)C)c2ccc(cc2)C)=[O][Fe]234([N](Cc5[n]4cccc5)(Cc4[n]2cccc4)Cc2[n]3cccc2)OC(C(=O)c2c(cccc2c2ccc(cc2)C)c2ccc(cc2)C)=[O][Fe]234(O1)[N](Cc1[n]2cccc1)(Cc1[n]3cccc1)Cc1[n]4cccc1.[O-]Cl(=O)(=O)=O.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.[O-]Cl(=O)(=O)=O.C(Cl)Cl
• 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: 31.309 ± 0.005 Å
• b: 16.427 ± 0.002 Å
• c: 18.389 ± 0.003 Å
• α: 90°
• β: 117.23 ± 0.002°
• γ: 90°
• Cell volume: 8410 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No