Information card for entry 1567935

Structure parameters

• Formula: C3 H12 Cl N2 Na3 O21 Rb6
• Calculated formula: C3 H12 Cl N2 Na3 O21 Rb6
• SMILES: C(=O)([O-])[O-].[Na+].[Na+].[Rb+].[Rb+].C(=O)([O-])[O-].N(=O)(=O)[O-].O.[Cl-].O.O=N(=O)[O-].[Na+].C(=O)([O-])[O-].O.O.O.O.[Rb+].[Rb+].[Rb+].[Rb+]
• Title of publication: Large optical anisotropy-oriented construction of a carbonate-nitrate chloride compound as a potential ultraviolet birefringent material
• Authors of publication: Cheng, Meng; Jin, Wenqi; Yang, Zhihua; Pan, Shilie
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 9.5732 ± 0.0003 Å
• b: 9.5732 ± 0.0003 Å
• c: 15.8202 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1255.62 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 193
• Hermann-Mauguin space group symbol: P 63/m c m
• Hall space group symbol: -P 6c 2
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0457
• Weighted residual factors for all reflections included in the refinement: 0.0511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No