Information card for entry 7219061

Structure parameters

• Formula: C20 H6 Br D5 N5 Pt S4
• Calculated formula: C20 H6 Br D5 N5 Pt S4
• SMILES: [Pt]12(SC(=C(S2)C#N)C#N)SC(=C(S1)C#N)C#N.[n+]1(c(c(c(c(c1[2H])[2H])[2H])[2H])[2H])Cc1ccc(Br)cc1
• Title of publication: Investigation of structural and magnetic properties for two one-dimensional platinum-bis-dithiolene spin-Peierls-like transition salts
• Authors of publication: Ren, XiaoMing; Sui, Yun-Xia; Chen, Tian-Yu; Ning, Wei-Hua
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 12.2091 ± 0.0018 Å
• b: 26.616 ± 0.004 Å
• c: 7.412 ± 0.0011 Å
• α: 90°
• β: 103.893 ± 0.004°
• γ: 90°
• Cell volume: 2338.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1278
• Residual factor for significantly intense reflections: 0.0906
• Weighted residual factors for significantly intense reflections: 0.1861
• Weighted residual factors for all reflections included in the refinement: 0.1934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.233
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No