Information card for entry 7016775

Structure parameters

• Chemical name: azido-(N,N'-bis(2-oxy-3-methoxy-benzylidene) -1,6-diamino-4-azahexane)-iron(iii)
• Formula: C21 H25 Fe N6 O4
• Calculated formula: C21 H25 Fe N6 O4
• SMILES: [Fe]1234(Oc5c(OC)cccc5C=[N]2CC[NH]3CCC[N]4=Cc2cccc(OC)c2O1)N=N#N
• 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: 8.8783 ± 0.0006 Å
• b: 11.4031 ± 0.0007 Å
• c: 11.7377 ± 0.0008 Å
• α: 75.491 ± 0.006°
• β: 79.984 ± 0.006°
• γ: 71.213 ± 0.006°
• Cell volume: 1083.49 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0908
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 0.814
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No