Information card for entry 7058599

Structure parameters

• Formula: C27 H31 N3 Ni O5 S4
• Calculated formula: C27 H31 N3 Ni O5 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: 10.3749 ± 0.0003 Å
• b: 12.0393 ± 0.0005 Å
• c: 13.1825 ± 0.0005 Å
• α: 64.188 ± 0.004°
• β: 89.513 ± 0.003°
• γ: 81.625 ± 0.003°
• Cell volume: 1463.7 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No