Information card for entry 7028442

Structure parameters

• Formula: C21 H14 N5 Pt S4
• Calculated formula: C21 H14 N5 Pt S4
• SMILES: [Pt]12(SC(=C(S2)C#N)C#N)SC(=C(S1)C#N)C#N.[n+]1(ccccc1)Cc1ccc(cc1)C
• Title of publication: Two segregated columnar stack platinum-bis-dithiolene molecule solids showing spin-Peierls-type transition above room temperature.
• Authors of publication: Ning, Wei-Hua; Chen, Xuan-Rong; Liu, Jian-Lan; Yang, Hao; Ren, Xiao-Ming
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 7
• Pages of publication: 2997 - 3004
• a: 7.3203 ± 0.001 Å
• b: 12.2816 ± 0.0016 Å
• c: 26.904 ± 0.004 Å
• α: 88.5 ± 0.004°
• β: 86.731 ± 0.004°
• γ: 75.421 ± 0.004°
• Cell volume: 2336.9 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1495
• Residual factor for significantly intense reflections: 0.1286
• Weighted residual factors for significantly intense reflections: 0.3326
• Weighted residual factors for all reflections included in the refinement: 0.34
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No