Information card for entry 7058600

Structure parameters

• Formula: C29 H31 N3 Ni O5 S6
• Calculated formula: C29 H31 N3 Ni O5 S6
• 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: 17.6638 ± 0.0002 Å
• b: 8.3159 ± 0.0001 Å
• c: 23.1526 ± 0.0002 Å
• α: 90°
• β: 108.236 ± 0.001°
• γ: 90°
• Cell volume: 3230.09 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0378
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No