Information card for entry 4347574

Structure parameters

• Formula: C12 H8 F2 Fe N5 O S
• Calculated formula: C12 H8 F2 Fe N5 O S
• Title of publication: Halide Influence on Molecular and Supramolecular Arrangements of Iron Complexes with a 3,5-Bis(2-Pyridyl)-1,2,4,6-Thiatriazine Ligand.
• Authors of publication: Harriman, Katie L. M.; Kühne, Irina A; Leitch, Alicea A.; Korobkov, Ilia; Clérac, Rodolphe; Murugesu, Muralee; Brusso, Jaclyn L.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 5375 - 5383
• a: 13.8328 ± 0.0013 Å
• b: 13.7235 ± 0.0014 Å
• c: 7.5214 ± 0.0007 Å
• α: 90°
• β: 104.868 ± 0.005°
• γ: 90°
• Cell volume: 1380 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• 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: 0.1327
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.1877
• Weighted residual factors for all reflections included in the refinement: 0.2158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No