Information card for entry 7028440

Structure parameters

• Formula: C21 H14 N5 Pt S4
• Calculated formula: C21 H14 N5 Pt S4
• SMILES: [Pt]12(SC(=C(S1)C#N)C#N)SC(=C(S2)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: 12.3066 ± 0.0008 Å
• b: 27.0522 ± 0.0018 Å
• c: 7.4248 ± 0.0004 Å
• α: 90°
• β: 104.204 ± 0.006°
• γ: 90°
• Cell volume: 2396.3 ± 0.3 ų
• Cell temperature: 353 ± 2 K
• Ambient diffraction temperature: 353 ± 2 K
• Number of distinct elements: 5
• 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: 0.0811
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0756
• 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