Information card for entry 7716347

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 T1/2 by Choice of Formyl-heterocycle Component
• Authors of publication: Robb, Matthew G.; Chong, Shen V.; Brooker, Sally
• Journal of publication: Dalton Transactions
• Year of publication: 2024
• a: 8.6122 ± 0.0002 Å
• b: 24.3739 ± 0.0004 Å
• c: 10.6495 ± 0.0002 Å
• α: 90°
• β: 111.055 ± 0.003°
• γ: 90°
• Cell volume: 2086.22 ± 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: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No