Information card for entry 7058598

Structure parameters

• Formula: C22 H18 N4 Ni S4
• Calculated formula: C22 H18 N4 Ni S4
• Title of publication: Design of nickel donor‒acceptor dithiolenes for 2nd order nonlinear optics: an experimental and computational study
• Authors of publication: Attar, Salahuddin S.; Marchiò, Luciano; Pilia, Luca; Casula, Maria F.; Espa, Davide; Serpe, Angela; Pizzotti, Maddalena; Marinotto, Daniele; Deplano, Paola
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 32
• Pages of publication: 12570
• a: 9.04 ± 0.003 Å
• b: 11.556 ± 0.003 Å
• c: 12.136 ± 0.004 Å
• α: 73.582 ± 0.004°
• β: 70.444 ± 0.005°
• γ: 83.313 ± 0.005°
• Cell volume: 1145.6 ± 0.6 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0418
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No