Information card for entry 7120155

Structure parameters

• Formula: C4 H18 N2 O5 S
• Calculated formula: C4 H18 N2 O5 S
• SMILES: S(=O)(=O)([O-])[O-].[N+](C)(C)(C)C.O.[NH4+]
• 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: 10.4627 ± 0.0004 Å
• b: 6.3804 ± 0.0002 Å
• c: 14.6616 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 978.75 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No