Information card for entry 7014409

Structure parameters

• Formula: C18 H15 Cl5 Fe N4
• Calculated formula: C18 H15 Cl5 Fe N4
• SMILES: C(c1cccc(n1)Cl)[N]12Cc3cccc([n]3[Fe]2([n]2c(C1)cccc2Cl)(Cl)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: 8.6446 ± 0.0005 Å
• b: 11.4985 ± 0.0009 Å
• c: 13.3214 ± 0.0009 Å
• α: 86.774 ± 0.003°
• β: 75.367 ± 0.004°
• γ: 78.051 ± 0.004°
• Cell volume: 1253.42 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0893
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1844
• Weighted residual factors for all reflections included in the refinement: 0.1967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No