Information card for entry 7716345

Structure parameters

• Common name: [Fe(II) (LBrpyridine) (NCS)2]
• Chemical name: iron(II) thiocyanate complex of tetradentate Schiff base ligand
• Formula: C17 H14 Br2 Fe N6 S2
• Calculated formula: C17 H14 Br2 Fe N6 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: 8.352 ± 0.0004 Å
• b: 11.5772 ± 0.0005 Å
• c: 11.6323 ± 0.0004 Å
• α: 72.401 ± 0.004°
• β: 88.978 ± 0.004°
• γ: 85.259 ± 0.004°
• Cell volume: 1068.42 ± 0.08 ų
• Cell temperature: 99.9 ± 0.3 K
• Ambient diffraction temperature: 99.9 ± 0.3 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1822
• Weighted residual factors for all reflections included in the refinement: 0.198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No