Information card for entry 1513191

Structure parameters

• Formula: C20 H12 I N6 Pt S4
• Calculated formula: C20 H12 I N6 Pt S4
• SMILES: [Pt]12(SC(=C(S2)C#N)C#N)SC(=C(S1)C#N)C#N.c1cc(cc[n+]1Cc1ccc(cc1)I)N
• Title of publication: One-dimensional metal-bis-dithiolene compounds with diverse ion-pair arrangements, various magnetic properties and intense near-infrared absorption
• Authors of publication: Wen-Bo Pei; Jian-Sheng Wu; Wei-Hua Ning; Zheng-Fang Tian; Jian-Lan Liu; Xiao-Ming Ren
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 398
• Pages of publication: 28 - 39
• a: 7.6015 ± 0.0008 Å
• b: 26.647 ± 0.003 Å
• c: 12.5645 ± 0.0013 Å
• α: 90°
• β: 104.974 ± 0.001°
• γ: 90°
• Cell volume: 2458.6 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0778
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1677
• Weighted residual factors for all reflections included in the refinement: 0.1859
• 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