Information card for entry 7032089

Structure parameters

• Formula: C16 H23 Cl4 Fe N4
• Calculated formula: C16 H23 Cl4 Fe N4
• SMILES: c1cccc2C[N]3(Cc4cccc[n]4[Fe]3([n]12)(Cl)(Cl)Cl)CC[NH+](C)C.[Cl-]
• Title of publication: Iron(iii) complexes of tripodal tetradentate 4N ligands as functional models for catechol dioxygenases: the electronic vs. steric effect on extradiol cleavage.
• Authors of publication: Balamurugan, Mani; Vadivelu, Prabha; Palaniandavar, Mallayan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 39
• Pages of publication: 14653 - 14668
• a: 12.9185 ± 0.0004 Å
• b: 7.2101 ± 0.0002 Å
• c: 23.6891 ± 0.0006 Å
• α: 90°
• β: 102.369 ± 0.002°
• γ: 90°
• Cell volume: 2155.27 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0639
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No