Information card for entry 4107200

Structure parameters

• Formula: C Ca F O3 Rb
• Calculated formula: C Ca F O3 Rb
• SMILES: C(=O)([O-])[O-].[F-].[Ca+2].[Rb+]
• Title of publication: Alkaline-Alkaline Earth Fluoride Carbonate Crystals ABCO3F (A = K, Rb, Cs; B = Ca, Sr, Ba) as Nonlinear Optical Materials
• Authors of publication: Guohong Zou; Ning Ye; Ling Huang; Xinsong Lin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 20001 - 20007
• a: 9.1979 ± 0.0006 Å
• b: 9.1979 ± 0.0006 Å
• c: 4.4463 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 325.77 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 189
• Hermann-Mauguin space group symbol: P -6 2 m
• Hall space group symbol: P -6 -2
• Residual factor for all reflections: 0.0198
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.0352
• Weighted residual factors for all reflections included in the refinement: 0.0353
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No