Information card for entry 4350598

Structure parameters

• Common name: 05056
• Formula: C62 H82 Cl2 Fe2 N4 O4
• Calculated formula: C62 H82 Cl2 Fe2 N4 O4
• SMILES: C(=O)(c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)O[Fe]12([N](C)(C)CC[N]1(C)C)[Cl][Fe]1([N](C)(C)CC[N]1(C)C)(OC(=O)c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[Cl]2
• Title of publication: Self-assembly of the 2-His-1-carboxylate facial triad in mononuclear iron(II) and zinc(II) models of metalloenzyme active sites.
• Authors of publication: Friese, Seth J.; Kucera, Benjamin E.; Que, Jr, Lawrence; Tolman, William B.
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 20
• Pages of publication: 8003 - 8005
• a: 11.3223 ± 0.0008 Å
• b: 11.4145 ± 0.0008 Å
• c: 12.7162 ± 0.0009 Å
• α: 66.702 ± 0.001°
• β: 83.21 ± 0.001°
• γ: 86.507 ± 0.001°
• Cell volume: 1498.65 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No