Information card for entry 7020427

Structure parameters

• Formula: C21 H18 N2 Pt S5 Se2
• Calculated formula: C21 H18 N2 Pt S5 Se2
• SMILES: [Pt]12([S]=C3C(=[S]2)N(Cc2ccccc2)CCN3Cc2ccccc2)[Se]C2SC(=S)SC=2[Se]1
• Title of publication: Electrochromic second-order NLO chromophores based on M(II) (M = Ni, Pd, Pt) complexes with diselenolato-dithione (donor-acceptor) ligands.
• Authors of publication: Espa, Davide; Pilia, Luca; Marchiò, Luciano; Pizzotti, Maddalena; Robertson, Neil; Tessore, Francesca; Mercuri, M. Laura; Serpe, Angela; Deplano, Paola
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 39
• Pages of publication: 12106 - 12113
• a: 9.267 ± 0.002 Å
• b: 23.189 ± 0.005 Å
• c: 11.555 ± 0.003 Å
• α: 90°
• β: 98.069 ± 0.004°
• γ: 90°
• Cell volume: 2458.5 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No