Information card for entry 7026063

Structure parameters

• Formula: C23 H29 Cl Fe N2 O2
• Calculated formula: C23 H29 Cl Fe N2 O2
• SMILES: c12c(cc(cc1C[N]13CC[N]4([Fe]1(O2)(Cl)Oc1c(cc(cc1C4)C)C)CCC3)C)C
• Title of publication: Novel square pyramidal iron(III) complexes of linear tetradentate bis(phenolate) ligands as structural and reactive models for intradiol-cleaving 3,4-PCD enzymes: Quinone formation vs. intradiol cleavage.
• Authors of publication: Mayilmurugan, Ramasamy; Sankaralingam, Muniyandi; Suresh, Eringathodi; Palaniandavar, Mallayan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 40
• Pages of publication: 9611 - 9625
• a: 20.257 ± 0.002 Å
• b: 15.3291 ± 0.0017 Å
• c: 7.3121 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2270.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.1631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No