Information card for entry 4500361

Structure parameters

• Formula: C6 H2 Br4 N2 S4 Tl
• Calculated formula: C6 H2 Br4 N2 S4 Tl
• SMILES: c12c(SN=[S+]2)cc2c(S[N]S2)c1.Br[Tl]([Br-])(Br)Br
• Title of publication: Structural and Magnetic Studies on Two-Dimensional Square Planar Lattice Magnets Composed of Organic Radical Cation Salts (Benzo[1,2-d:4,5-d′]Bis[1,3,2]dithiazolyl-2-zolium)·X (X = TlBr4, TlI4, and InI4)
• Authors of publication: Fujita, Wataru; Takahashi, Kazuyuki; Kobayashi, Hayao
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 2
• Pages of publication: 575
• a: 10.0243 ± 0.001 Å
• b: 16.3867 ± 0.0018 Å
• c: 9.0352 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1484.2 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.269
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No