Information card for entry 7016774

Structure parameters

• Chemical name: isocyanato-(N,N'-bis(2-oxy-3-methoxy-benzylidene) -1,6-diamino-4-azahexane)-iron(iii)
• Formula: C22 H25 Fe N4 O5
• Calculated formula: C22 H25 Fe N4 O5
• SMILES: c12c(cccc1C=[N]1CC[NH]3CCC[N]4=Cc5cccc(c5O[Fe]134(O2)N=C=O)OC)OC
• Title of publication: Tuning of spin crossover behaviour in iron(iii) complexes involving pentadentate Schiff bases and pseudohalides.
• Authors of publication: Nemec, Ivan; Herchel, Radovan; Boča, Roman; Trávníček, Zdeněk; Svoboda, Ingrid; Fuess, Hartmut; Linert, Wolfgang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 39
• Pages of publication: 10090 - 10099
• a: 10.6953 ± 0.0005 Å
• b: 25.8533 ± 0.001 Å
• c: 17.9019 ± 0.0008 Å
• α: 90°
• β: 102.45 ± 0.004°
• γ: 90°
• Cell volume: 4833.6 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 301 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0816
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1508
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No