Information card for entry 7021805

Structure parameters

• Formula: C18 H17 Cl2 Fe N4 O
• Calculated formula: C18 H17 Cl2 Fe N4 O
• SMILES: [Fe]123([n]4cccc5cccc(c45)N2C(=O)C[N]3(Cc2[n]1cccc2)C)(Cl)Cl
• Title of publication: An iron(iii) tetradentate monoamido complex as a nonheme iron-based peroxidase mimetic.
• Authors of publication: Hitomi, Yutaka; Hiramatsu, Kazuaki; Arakawa, Kengo; Takeyasu, Toshiyuki; Hata, Masashi; Kodera, Masahito
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 36
• Pages of publication: 12878 - 12882
• a: 8.2726 ± 0.001 Å
• b: 8.5344 ± 0.0011 Å
• c: 14.4033 ± 0.0018 Å
• α: 72.14 ± 0.002°
• β: 84.768 ± 0.003°
• γ: 72.251 ± 0.002°
• Cell volume: 921.8 ± 0.2 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 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: 0.085
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No