Information card for entry 7016434

Structure parameters

• Formula: C14 H16 Cl2 Fe N3 O2.5
• Calculated formula: C14 H16 Cl2 Fe N3 O2.5
• SMILES: [Fe]123(Cl)(Cl)OCC[N]2(Cc2[n]1cccc2)Cc1[n]3cccc1.O.O
• 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: 7.0402 ± 0.0006 Å
• b: 15.9083 ± 0.0014 Å
• c: 17.0698 ± 0.0015 Å
• α: 90°
• β: 94.596 ± 0.002°
• γ: 90°
• Cell volume: 1905.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1532
• Weighted residual factors for all reflections included in the refinement: 0.1558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No