Information card for entry 2237384

Structure parameters

• Chemical name: 3,5-Diphenyl-1,2,4-dithiazolium tetrabromidoferrate(III)
• Formula: C14 H10 Br4 Fe N S2
• Calculated formula: C14 H10 Br4 Fe N S2
• SMILES: Br[Fe](Br)(Br)[Br-].S1[S+]=C(N=C1c1ccccc1)c1ccccc1
• Title of publication: 3,5-Diphenyl-1,2,4-dithiazolium tetrabromidoferrate(III)
• Authors of publication: Shotonwa, Ibukun O.; Boeré, René T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: m95
• a: 10.6492 ± 0.0005 Å
• b: 11.4005 ± 0.0006 Å
• c: 15.8046 ± 0.0008 Å
• α: 90°
• β: 96.482 ± 0.001°
• γ: 90°
• Cell volume: 1906.51 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0436
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0464
• Weighted residual factors for all reflections included in the refinement: 0.0502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes