Information card for entry 4327375

Structure parameters

• Formula: C20 H11 Br N5 Pt S4
• Calculated formula: C20 H11 Br N5 Pt S4
• SMILES: [Pt]12(SC(=C(S1)C#N)C#N)SC(=C(S2)C#N)C#N.Brc1ccc(C[n+]2ccccc2)cc1
• Title of publication: Ionic Pair Complexes with Well-Separated Columnar Stack Structure Based on [Pt(mnt)2]- Ions Showing Unusual Magnetic Transition: Syntheses, Crystal Structures, and Magnetic Properties
• Authors of publication: X. M. Ren; H. Okudera; R. K. Kremer; Y. Song; C. He; Q. J. Meng; P. H. Wu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 2569 - 2576
• a: 12.181 ± 0.002 Å
• b: 26.728 ± 0.005 Å
• c: 7.4012 ± 0.0015 Å
• α: 90°
• β: 103.71 ± 0.03°
• γ: 90°
• Cell volume: 2341 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.066
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0349
• Weighted residual factors for all reflections included in the refinement: 0.0373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No