Information card for entry 2019840

Structure parameters

• Chemical name: Caesium bis(5-bromosalicylaldehyde thiosemicarbazonato-κ^3^<i>O</i>,<i>N</i>,<i>S</i>)ferrate(III)
• Formula: C16 H12 Br2 Cs Fe N6 O2 S2
• Calculated formula: C16 H12 Br2 Cs Fe N6 O2 S2
• SMILES: [Cs+].Brc1ccc2O[Fe]345(SC(=N[N]4=Cc2c1)N)SC(=N[N]5=Cc1c(O3)ccc(Br)c1)N
• Title of publication: Caesium bis(5-bromosalicylaldehyde thiosemicarbazonato-κ3O,N,S)ferrate(III): supramolecular arrangement of low-spin FeIIIcomplex anions mediated by Cs+cations
• Authors of publication: Powell, Robyn Elizabeth; Schwalbe, Carl H.; Tizzard, Graham J.; Koningsbruggen, Petra J. van
• Journal of publication: Acta Crystallographica Section C Structural Chemistry
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 3
• a: 20.25 ± 0.0014 Å
• b: 12.0868 ± 0.0008 Å
• c: 9.0389 ± 0.0005 Å
• α: 90°
• β: 90.337 ± 0.001°
• γ: 90°
• Cell volume: 2212.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.043
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes