Information card for entry 7031589

Structure parameters

• Common name: Ca3B5Be6O16F
• Formula: B5 Be6 Ca3 F O16
• Calculated formula: B5 Be6 Ca3 F O16
• SMILES: [B]([O]([B]([O-])([O-])[O-])[B]([O-])([O-])[O-])([O-])([O-])[O-].B([O-])([O-])[O-].[Ca+2].[Be+2].[Be+2].[Ca+2].[O-]B([O-])[O-].[Be+2].[Be+2].[Ca+2].[F-].[Be+2].[Be+2]
• Title of publication: Ca3Be6B5O16F: the first alkaline-earth beryllium borate with fluorine anions.
• Authors of publication: Yao, Wenjiao; Xu, Tao; Jiang, Xingxing; Huang, Hongwei; Wang, Xiaoyang; Lin, Zheshuai; Chen, Chuangtian
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 26
• Pages of publication: 9998 - 10004
• a: 8.9753 ± 0.0013 Å
• b: 8.9753 ± 0.0013 Å
• c: 7.7356 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 539.66 ± 0.15 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.0264
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.294
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No