Information card for entry 7114634

Structure parameters

• Formula: C33 H41 Cl2 Fe N8 O9
• Calculated formula: C33 H41 Cl2 Fe N8 O9
• SMILES: [Fe]1234([n]5c(cccc5)C[N]1(Cc1[n]4cccc1)CC(=O)N3c1c3[n]2cccc3ccc1)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N(CC)(CC)CC.C(#N)C
• Title of publication: Synthesis, stability and reactivity of the first mononuclear nonheme oxoiron(IV) species with monoamido ligation: a putative reactive species generated from iron-bleomycin
• Authors of publication: Yutaka Hitomi; Kengo Arakawa; Masahito Kodera
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 7485
• a: 12.1581 ± 0.0002 Å
• b: 23.2662 ± 0.0003 Å
• c: 13.242 ± 0.0005 Å
• α: 90°
• β: 100.424 ± 0.001°
• γ: 90°
• Cell volume: 3683.98 ± 0.16 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1542
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.1904
• Weighted residual factors for all reflections included in the refinement: 0.263
• Goodness-of-fit parameter for all reflections included in the refinement: 0.853
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No