Information card for entry 4347573

Structure parameters

• Formula: C12 H8 Br2 Fe N5 S
• Calculated formula: C12 H8 Br2 Fe N5 S
• SMILES: [Fe]12(Br)(Br)N3C(=NSN=C3c3[n]2cccc3)c2[n]1cccc2
• 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: 7.609 ± 0.003 Å
• b: 8.283 ± 0.003 Å
• c: 13.493 ± 0.007 Å
• α: 75.61 ± 0.02°
• β: 89.52 ± 0.03°
• γ: 63.74 ± 0.02°
• Cell volume: 733.6 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.1721
• Residual factor for significantly intense reflections: 0.1171
• Weighted residual factors for significantly intense reflections: 0.2643
• Weighted residual factors for all reflections included in the refinement: 0.2985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No