Information card for entry 7014407

Structure parameters

• Formula: C19 H19 Cl5 Fe N4
• Calculated formula: C19 H19 Cl5 Fe N4
• SMILES: C1c2cccc[n]2[Fe]23([N]1(Cc1cccc[n]21)Cc1cccc([n]31)Cl)(Cl)Cl.C(Cl)Cl
• Title of publication: Tuning the conversion of cyclohexane into cyclohexanol/one by molecular dioxygen, protons and reducing agents at a single non-porphyrinic iron centre and chemical versatility of the tris(2-pyridylmethyl)amine TPAFe(II)Cl2 complex in mild oxidation chemistry.
• Authors of publication: Jaafar, Hassen; Vileno, Bertrand; Thibon, Aurore; Mandon, Dominique
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 1
• Pages of publication: 92 - 106
• a: 10.275 ± 0.0004 Å
• b: 13.5295 ± 0.0005 Å
• c: 16.2447 ± 0.0004 Å
• α: 90°
• β: 94.919 ± 0.002°
• γ: 90°
• Cell volume: 2249.95 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0804
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No