Information card for entry 7039048

Structure parameters

• Formula: C24 H22 Cl Fe N5 O6
• Calculated formula: C24 H22 Cl Fe N5 O6
• SMILES: [Fe]1234([N](Cc5cccc[n]35)(Cc3cccc[n]23)Cc2cccc[n]12)OC(=O)c1[n]4cccc1.Cl(=O)(=O)(=O)[O-]
• Title of publication: Substrate-dependent aromatic ring fission of catechol and 2-aminophenol with O2 catalyzed by a nonheme iron complex of a tripodal N4 ligand.
• Authors of publication: Lakshman, Triloke Ranjan; Chatterjee, Sayanti; Chakraborty, Biswarup; Paine, Tapan Kanti
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 21
• Pages of publication: 8835 - 8844
• a: 8.3918 ± 0.0005 Å
• b: 15.3888 ± 0.0009 Å
• c: 9.8617 ± 0.0006 Å
• α: 90°
• β: 99.8654 ± 0.0015°
• γ: 90°
• Cell volume: 1254.71 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0572
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No