Information card for entry 4303158

Structure parameters

• Formula: C20 H23 Cl2 Fe N4 O
• Calculated formula: C20 H23 Cl2 Fe N4 O
• SMILES: [Fe]123(Cl)(Cl)Oc4c(C[N]3(Cc3[n]2ccn3C)Cc2[n]1cccc2)cc(cc4C)C
• Title of publication: Iron(III) Complexes of Tripodal Monophenolate Ligands as Models for Non-Heme Catechol Dioxygenase Enzymes: Correlation of Dioxygenase Activity with Ligand Stereoelectronic Properties
• Authors of publication: Ramasamy Mayilmurugan; Kusalendiran Visvaganesan; Eringathodi Suresh; Mallayan Palaniandavar
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 8771 - 8783
• a: 11.7717 ± 0.0008 Å
• b: 14.0005 ± 0.0009 Å
• c: 14.4112 ± 0.001 Å
• α: 90.438 ± 0.001°
• β: 111.597 ± 0.001°
• γ: 107.894 ± 0.001°
• Cell volume: 2081.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0507
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No