Information card for entry 7716348

Structure parameters

• Common name: [Fe(II) (L4oxazole) (NCS)2]
• Chemical name: iron(II) thiocyanate complex of tetradentate Schiff base ligand
• Formula: C13 H12 Fe N6 O2 S2
• Calculated formula: C13 H12 Fe N6 O2 S2
• Title of publication: Iron(II) spin crossover complexes of tetradentate Schiff-bases: tuning <i>T</i>_1/2 by choice of formyl-heterocycle component.
• Authors of publication: Robb, Matthew G.; Chong, Shen V.; Brooker, Sally
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 26
• Pages of publication: 10974 - 10981
• a: 8.0734 ± 0.0001 Å
• b: 8.1467 ± 0.0002 Å
• c: 25.2676 ± 0.0005 Å
• α: 90°
• β: 94.86 ± 0.002°
• γ: 90°
• Cell volume: 1655.91 ± 0.06 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0457
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No