Information card for entry 4324665

Structure parameters

• Formula: C21 H18 N2 Pd S7
• Calculated formula: C21 H18 N2 Pd S7
• SMILES: [Pd]12([S]=C3C(=[S]1)N(CCN3Cc1ccccc1)Cc1ccccc1)SC1SC(=S)SC=1S2
• Title of publication: Redox-Switchable Chromophores Based on Metal (Ni, Pd, Pt) Mixed-Ligand Dithiolene Complexes Showing Molecular Second-Order Nonlinear-Optical Activity
• Authors of publication: Davide Espa; Luca Pilia; Luciano Marchiò; Maria Laura Mercuri; Angela Serpe; Alberto Barsella; Alain Fort; Simon J. Dalgleish; Neil Robertson; Paola Deplano
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 2058 - 2060
• a: 7.828 ± 0.003 Å
• b: 12.132 ± 0.004 Å
• c: 13.872 ± 0.005 Å
• α: 95.191 ± 0.006°
• β: 106.113 ± 0.005°
• γ: 104.301 ± 0.006°
• Cell volume: 1208.4 ± 0.8 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: 0.0714
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1079
• 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