Information card for entry 7062292

Structure parameters

• Formula: C28 H27 Cl4 Fe N2 O4
• Calculated formula: C28 H27 Cl4 Fe N2 O4
• SMILES: [Fe]1234([N](C)(CC[N]1(C)Cc1c(c(cc(c1)Cl)Cl)O3)Cc1c(c(cc(c1)Cl)Cl)O2)OC(=CC(c1ccccc1)=[O]4)C
• Title of publication: A new mononuclear Fe(iii) Mannich-base complex with selective histidine binding and catechol oxidase activity
• Authors of publication: Mandal, Bikramaditya; Haldar, Anwesha; Ganguly, Rakesh; Saha, Rajat; Mandal, Debdas
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 10
• Pages of publication: 4698 - 4706
• a: 9.2164 ± 0.0003 Å
• b: 16.5872 ± 0.0005 Å
• c: 18.3092 ± 0.0006 Å
• α: 90°
• β: 97.1255 ± 0.0019°
• γ: 90°
• Cell volume: 2777.39 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No