Information card for entry 7716346

Structure parameters

• Common name: [Fe(II) (L2thiazole) (NCS)2]
• Chemical name: iron(II) thiocyanate complex of tetradentate Schiff base ligand
• Formula: C13 H12 Fe N6 S4
• Calculated formula: C13 H12 Fe N6 S4
• 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: 8.4981 ± 0.0003 Å
• b: 22.9024 ± 0.0008 Å
• c: 9.2014 ± 0.0003 Å
• α: 90°
• β: 93.712 ± 0.003°
• γ: 90°
• Cell volume: 1787.08 ± 0.11 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.074
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No