Information card for entry 7023499

Structure parameters

• Formula: C26 H32 N8 Pt2 S8
• Calculated formula: C26 H32 N8 Pt2 S8
• SMILES: C12C(N(CCCN1CC)CC)=[S][Pt]1([S]=2)[S]=C2C(N(CCCN2CC)CC)=[S]1.[Pt]12(SC(=C(C#N)S1)C#N)SC(=C(C#N)S2)C#N
• Title of publication: Near-infrared pigments based on ion-pair charge transfer salts of dicationic and dianionic metal-dithiolene [M(II) = Pd, Pt] complexes.
• Authors of publication: Espa, Davide; Pilia, Luca; Marchiò, Luciano; Mercuri, Maria Laura; Serpe, Angela; Sessini, Elisa; Deplano, Paola
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 34
• Pages of publication: 12429 - 12439
• a: 8.706 ± 0.002 Å
• b: 10.471 ± 0.001 Å
• c: 10.653 ± 0.001 Å
• α: 88.99 ± 0.01°
• β: 75.51 ± 0.01°
• γ: 70 ± 0.01°
• Cell volume: 881.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0232
• Residual factor for significantly intense reflections: 0.0176
• Weighted residual factors for significantly intense reflections: 0.0463
• Weighted residual factors for all reflections included in the refinement: 0.0498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No