Information card for entry 7016279

Structure parameters

• Formula: C23 H24 Cl5 Fe N3 O3.5
• Calculated formula: C21 H19 Cl5 Fe N3 O3
• SMILES: c1cccc2C[N]3(Cc4cccc[n]4[Fe]43([n]12)(Oc1c(c(c(c(c1Cl)Cl)Cl)Cl)O4)Cl)CCOC
• 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: 12.108 ± 0.0004 Å
• b: 16.7012 ± 0.0005 Å
• c: 14.2209 ± 0.0005 Å
• α: 90°
• β: 108.476 ± 0.002°
• γ: 90°
• Cell volume: 2727.5 ± 0.16 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0914
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1533
• Weighted residual factors for all reflections included in the refinement: 0.1641
• Goodness-of-fit parameter for all reflections included in the refinement: 0.946
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No