Information card for entry 7120153

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: 10.4802 ± 0.0007 Å
• b: 6.3738 ± 0.0004 Å
• c: 14.7815 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 987.38 ± 0.12 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 230 ± 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: 0.0403
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No