Information card for entry 7029620

Structure parameters

• Formula: C12 H16 Cl3 Fe N4
• Calculated formula: C12 H16 Cl3 Fe N4
• SMILES: [Fe]12(Cl)(Cl)(Cl)[n]3ccccc3CC[NH]1Cc1n(cc[n]21)C
• Title of publication: Biomimetic iron(iii) complexes of facially and meridionally coordinating tridentate 3N ligands: tuning of regioselective extradiol dioxygenase activity in organized assemblies.
• Authors of publication: Sankaralingam, Muniyandi; Saravanan, Natarajan; Anitha, Natarajan; Suresh, Eringathodi; Palaniandavar, Mallayan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 18
• Pages of publication: 6828 - 6841
• a: 7.461 ± 0.0007 Å
• b: 15.9155 ± 0.0015 Å
• c: 13.6602 ± 0.0013 Å
• α: 90°
• β: 103.724 ± 0.002°
• γ: 90°
• Cell volume: 1575.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0629
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No