Information card for entry 7016435

Structure parameters

• Formula: C16 H21 Cl3 Fe N3 O2
• Calculated formula: C16 H21 Cl3 Fe N3 O2
• SMILES: [Fe]12(Cl)(Cl)(Cl)[n]3ccccc3C[N]1(Cc1[n]2cccc1)CCOCCO
• Title of publication: Biomimetic iron(iii) complexes of N(3)O and N(3)O(2) donor ligands: protonation of coordinated ethanolate donor enhances dioxygenase activity.
• Authors of publication: Sundaravel, Karuppasamy; Sankaralingam, Muniyandi; Suresh, Eringathodi; Palaniandavar, Mallayan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 33
• Pages of publication: 8444 - 8458
• a: 7.358 ± 0.008 Å
• b: 19.495 ± 0.019 Å
• c: 13.953 ± 0.015 Å
• α: 90°
• β: 103.352 ± 0.017°
• γ: 90°
• Cell volume: 1947 ± 4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1141
• Residual factor for significantly intense reflections: 0.0813
• Weighted residual factors for significantly intense reflections: 0.1674
• Weighted residual factors for all reflections included in the refinement: 0.1837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No