Information card for entry 7054505

Structure parameters

• Chemical name: (isothiocyanato)-(N,N'-bis(5-nitro-2-oxido-benzylidene)-1,6-diamino-4-azahexane)-iron(iii)
• Formula: C20 H19 Fe N6 O6 S
• Calculated formula: C20 H19 Fe N6 O6 S
• SMILES: C1CC[NH]2CC[N]3=Cc4c(ccc(c4)N(=O)=O)O[Fe]423([N]1=Cc1cc(ccc1O4)N(=O)=O)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: 15.903 ± 0.0005 Å
• b: 14.218 ± 0.0005 Å
• c: 19.6342 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4439.5 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No