Information card for entry 7039047

Structure parameters

• Formula: C32 H39 Cl2 Fe N5 O9
• Calculated formula: C32 H39 Cl2 Fe N5 O9
• SMILES: [Fe]1234([O]=c5c(=[NH]4)cc(cc5C(C)(C)C)C(C)(C)C)[N](Cc4[n]2cccc4)(Cc2[n]3cccc2)Cc2[n]1cccc2.Cl(=O)(=O)(=O)[O-].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: 10.822 ± 0.0019 Å
• b: 22.135 ± 0.004 Å
• c: 17.435 ± 0.003 Å
• α: 90°
• β: 106.161 ± 0.006°
• γ: 90°
• Cell volume: 4011.4 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1317
• Residual factor for significantly intense reflections: 0.0993
• Weighted residual factors for significantly intense reflections: 0.2539
• Weighted residual factors for all reflections included in the refinement: 0.2636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.609
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No