Information card for entry 4121299

Structure parameters

• Formula: B12 Be12 Li Na5 O33
• Calculated formula: B12 Be12 Li Na5 O33
• SMILES: [Na+].[Na+].[Na+].[Na+].[Na+].[O-]B([O-])OB([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])OB([O-])[O-].[O-]B([O-])OB([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[Be+2].[Be+2].[Be+2].[Be+2].[Li+].[Be+2].[Be+2].[Be+2].[Be+2].[Be+2].[Be+2].[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: 8.8552 ± 0.0015 Å
• b: 22.8039 ± 0.0037 Å
• c: 12.669 ± 0.00022 Å
• α: 90°
• β: 110.323 ± 0.0016°
• γ: 90°
• Cell volume: 2399 ± 0.6 ų
• Cell temperature: 143.15 ± 0.02 K
• Ambient diffraction temperature: 143.15 ± 0.02 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0481
• Weighted residual factors for all reflections included in the refinement: 0.0528
• Goodness-of-fit parameter for significantly intense reflections: 1.2
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No