Information card for entry 2203731

Structure parameters

• Common name: Aqua[N,N'-bis(2-oxidophenylmethyleneimino)-1,3- diaminopropane](thiocyanato)iron(III)
• Chemical name: aqua{2,2'-[propane-1,3- diylbis(nitrilomethylidene)]diphenolato}(thiocyanato)iron(III))
• Formula: C18 H18 Fe N3 O3 S
• Calculated formula: C18 H18 Fe N3 O3 S
• SMILES: [Fe]123([N](=Cc4c(O2)cccc4)CCC[N]1=Cc1ccccc1O3)(N=C=S)[OH2]
• Title of publication: Aqua[<i>N</i>,<i>N</i>'-bis(2-oxidophenylmethyleneimino)-1,3-diaminopropane](thiocyanato)iron(III)
• Authors of publication: You, Zhong-Lu; Zhu, Hai-Liang; Liu, Wei-Sheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: m794 - m796
• a: 12.82 ± 0.05 Å
• b: 6.96 ± 0.02 Å
• c: 21.49 ± 0.07 Å
• α: 90°
• β: 106.51 ± 0.06°
• γ: 90°
• Cell volume: 1838 ± 11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.141
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 0.847
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No