Information card for entry 4000835

Structure parameters

• Formula: B2 Be2 Ca F Na O6
• Calculated formula: B2 Be2 Ca F Na O6
• SMILES: B([O-])([O-])[O-].[Na+].[F-].[Be+2].[O-]B([O-])[O-].[Ca+2].[Be+2]
• Title of publication: Molecular Engineering Design to Resolve the Layering Habit and Polymorphism Problems in Deep UV NLO Crystals: New Structures in MM′Be2B2O6F (M═Na, M′═Ca; M═ K, M′═Ca, Sr)
• Authors of publication: Huang, Hongwei; Yao, Jiyong; Lin, Zheshuai; Wang, Xiaoyang; He, Ran; Yao, Wenjiao; Zhai, Naixia; Chen, Chuangtian
• Journal of publication: Chemistry of Materials
• Year of publication: 2011
• Journal volume: 23
• Journal issue: 24
• Pages of publication: 5457
• a: 4.6232 ± 0.0009 Å
• b: 8.008 ± 0.003 Å
• c: 14.182 ± 0.003 Å
• α: 90°
• β: 90 ± 0.03°
• γ: 90°
• Cell volume: 525.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No