Information card for entry 4106477

Structure parameters

• Formula: B5 Be6 Cs Na2 O15
• Calculated formula: B5 Be6 Cs Na2 O15
• SMILES: B([O-])([O-])[O-].[Be+2].[O-]B([O-])[O-].[Be+2].[Be+2].B([O-])([O-])[O-].[Cs+].[Na+].B([O-])([O-])[O-].[Be+2].[O-]B([O-])[O-].[Be+2].[Be+2].[Na+]
• Title of publication: Na2CsBe6B5O15: An Alkaline Beryllium Borate as a Deep-UV Nonlinear Optical Crystal
• Authors of publication: Shichao Wang; Ning Ye
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 11458 - 11461
• a: 13.885 ± 0.004 Å
• b: 4.4332 ± 0.0009 Å
• c: 10.874 ± 0.002 Å
• α: 90°
• β: 103.141 ± 0.012°
• γ: 90°
• Cell volume: 651.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0192
• Residual factor for significantly intense reflections: 0.0186
• Weighted residual factors for significantly intense reflections: 0.0456
• Weighted residual factors for all reflections included in the refinement: 0.0459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No