Information card for entry 7016280

Structure parameters

• Formula: C17 H21 Cl3 Fe N3 O
• Calculated formula: C17 H21 Cl3 Fe N3 O
• SMILES: [Fe]12(Cl)(Cl)(Cl)[n]3ccccc3C[N]1(Cc1[n]2cccc1)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: 8.6152 ± 0.0013 Å
• b: 14.906 ± 0.002 Å
• c: 15.224 ± 0.002 Å
• α: 90°
• β: 95.299 ± 0.002°
• γ: 90°
• Cell volume: 1946.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0433
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No