Information card for entry 7059360

Structure parameters

• Formula: C22 H24 Cl2 Fe N3 O3
• Calculated formula: C22 H24 Cl2 Fe N3 O3
• SMILES: [Fe]123(Cl)(Cl)Oc4c(cc(cc4C[N]2(Cc2[n]1cccc2)Cc1[n]3cccc1)C)C=O.OC
• Title of publication: Multivariate analysis applied to oxidation of cyclohexane and benzyl alcohol promoted by mononuclear iron and copper complexes
• Authors of publication: Vailati, Andrei F.; Huelsmann, Ricardo D.; Martendal, Edmar; Bortoluzzi, Adailton J.; Xavier, Fernando R.; Peralta, Rosely A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 6
• Pages of publication: 2514 - 2526
• a: 7.3274 ± 0.0004 Å
• b: 11.8379 ± 0.0006 Å
• c: 13.4518 ± 0.0007 Å
• α: 91.845 ± 0.001°
• β: 90.549 ± 0.001°
• γ: 106.416 ± 0.001°
• Cell volume: 1118.46 ± 0.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No