Information card for entry 4337160

Structure parameters

• Formula: C13 H16 N4 Pt S4
• Calculated formula: C13 H16 N4 Pt S4
• SMILES: [Pt]12(SC(=C(S1)C#N)C#N)SC1=C(S2)N(CCCN1CC)CC
• Title of publication: Role of the Acceptor in Tuning the Properties of Metal [M(II) = Ni, Pd, Pt] Dithiolato/Dithione (Donor/Acceptor) Second-Order Nonlinear Chromophores: Combined Experimental and Theoretical Studies.
• Authors of publication: Espa, Davide; Pilia, Luca; Makedonas, Christodoulos; Marchiò, Luciano; Mercuri, M. Laura; Serpe, Angela; Barsella, Alberto; Fort, Alain; Mitsopoulou, Christiana A.; Deplano, Paola
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 2
• Pages of publication: 1170 - 1183
• a: 8.994 ± 0.002 Å
• b: 9.354 ± 0.002 Å
• c: 24.146 ± 0.006 Å
• α: 89.73 ± 0.004°
• β: 87.22 ± 0.005°
• γ: 66.29 ± 0.004°
• Cell volume: 1857.5 ± 0.7 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: 0.0694
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No