Information card for entry 4121298

Structure parameters

• Formula: B4 Be4 Na2 O11
• Calculated formula: B4 Be4 Na2 O11
• SMILES: B([O-])([O-])OB([O-])[O-].[Na+].[Be+2].[O-]B([O-])[O-].[O-]B([O-])[O-].[Be+2].[Na+].[Be+2].[Be+2]
• Title of publication: Deep-Ultraviolet Nonlinear Optical Materials: Na2Be4B4O11 and LiNa5Be12B12O33
• Authors of publication: Hongwei Huang; Lijuan Liu; Shifeng Jin; Wenjiao Yao; Yihe Zhang; Chuangtian Chen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 18319 - 18322
• a: 8.8444 ± 0.0016 Å
• b: 15.2496 ± 0.0024 Å
• c: 12.7402 ± 0.0023 Å
• α: 89.935 ± 0.019°
• β: 110.35 ± 0.003°
• γ: 89.9883 ± 0.0026°
• Cell volume: 1611.1 ± 0.5 ų
• Cell temperature: 153.15 K
• Ambient diffraction temperature: 153.15 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0408
• Weighted residual factors for all reflections included in the refinement: 0.043
• Goodness-of-fit parameter for significantly intense reflections: 1.18
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No