Information card for entry 7054508

Structure parameters

• Chemical name: (isothiocyanato)-(N,N'-bis(3-ethoxy-2-oxido-benzylidene)-1,5-diamino-4-azapentene)-iron(iii)
• Formula: C23 H27 Fe N4 O4 S
• Calculated formula: C23 H27 Fe N4 O4 S
• SMILES: [Fe]1234(Oc5c(OCC)cccc5C=[N]2CC[NH]3CC[N]4=Cc2cccc(OCC)c2O1)N=C=S
• Title of publication: Spin crossover and high spin electroneutral mononuclear iron(iii) Schiff base complexes involving terminal pseudohalido ligands
• Authors of publication: Masárová, Petra; Zoufalý, Pavel; Moncol, Ján; Nemec, Ivan; Pavlik, Ján; Gembický, Milan; Trávníček, Zdeněk; Boča, Roman; Šalitroš, Ivan
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 1
• Pages of publication: 508
• a: 11.5785 ± 0.0006 Å
• b: 11.6541 ± 0.0005 Å
• c: 18.2132 ± 0.0008 Å
• α: 90°
• β: 106.508 ± 0.002°
• γ: 90°
• Cell volume: 2356.33 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0421
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No