Information card for entry 7054503

Structure parameters

• Chemical name: (isothiocyanato)-(N,N'-bis((2-oxido-1-naphthyl)methylene)-1,6-diamino-4-azahexane)-iron(iii)
• Formula: C28 H25 Fe N4 O2 S
• Calculated formula: C28 H25 Fe N4 O2 S
• SMILES: c12ccc3ccccc3c1C=[N]1CCC[NH]3CC[N]4=Cc5c6ccccc6ccc5O[Fe]134(N=C=S)O2
• 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: 7.5011 ± 0.0006 Å
• b: 13.0676 ± 0.001 Å
• c: 24.704 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2421.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No