Information card for entry 2008936

Structure parameters

• Common name: Benzoylacetone-(S-n-propylisothiosemicarbazonato)iron(III) dichloride ethanol solvate
• Formula: C16 H24 Cl2 Fe N3 O2 S
• Calculated formula: C16 H24 Cl2 Fe N3 O2 S
• SMILES: [Fe]12(Cl)(Cl)[O]=C(C=C(N2NC(SCCC)=[NH]1)C)c1ccccc1.OCC
• Title of publication: [Fe(H<i>L</i>)Cl~2~]^.^EtOH, where H<i>L</i> is the monoanion of benzoylacetone <i>S</i>-<i>n</i>-propylisothiosemicarbazone
• Authors of publication: Argay, Gyula; Kálmán, Alajos; Leovac, Vukadin M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 9
• Pages of publication: 1440 - 1443
• a: 8.739 ± 0.001 Å
• b: 11.68 ± 0.002 Å
• c: 11.858 ± 0.002 Å
• α: 69.46 ± 0.01°
• β: 71.69 ± 0.01°
• γ: 68.87 ± 0.01°
• Cell volume: 1032.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.101
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 0.875
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No