Information card for entry 7016281

Structure parameters

• Formula: C23 H21 Br Cl4 Fe N3 O3
• Calculated formula: C23 H21 Br Cl4 Fe N3 O3
• SMILES: Br[Fe]123(Oc4c(Cl)c(Cl)c(Cl)c(Cl)c4O1)[n]1ccccc1C[N]2(Cc1[n]3cccc1)CC1OCCC1
• Title of publication: Iron(III) complexes of N(2)O and N(3)O donor ligands as functional models for catechol dioxygenase enzymes: ether oxygen coordination tunes the regioselectivity and reactivity.
• Authors of publication: Sundaravel, Karuppasamy; Suresh, Eringathodi; Saminathan, Kolandaivel; Palaniandavar, Mallayan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 32
• Pages of publication: 8092 - 8107
• a: 12.1129 ± 0.0009 Å
• b: 15.7217 ± 0.0011 Å
• c: 14.6905 ± 0.0011 Å
• α: 90°
• β: 108.761 ± 0.001°
• γ: 90°
• Cell volume: 2649 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0721
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No