Information card for entry 7120156

Structure parameters

• Formula: C4 H18 N2 O5 S
• Calculated formula: C4 H18 N2 O5 S
• Title of publication: Exceptional bi-step switching of quadratic nonlinear optical properties in a one-dimensional channel compound
• Authors of publication: Liu, Sijie; sun, zhihua; Ji, Chengmin; li, lina; Zhao, Sangen; Luo, Junhua
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 10.5127 ± 0.0002 Å
• b: 6.3992 ± 0.0001 Å
• c: 14.828 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 997.52 ± 0.03 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0323
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No