Information card for entry 2108652

Structure parameters

• Formula: Cl Na
• Calculated formula: Cl Na
• SMILES: [Cl-].[Na+]
• Title of publication: Orbital-free quantum crystallography: view on forces in crystals
• Authors of publication: Tsirelson, Vladimir; Stash, Adam
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 5
• a: 5.6035 ± 0.0005 Å
• b: 5.6035 ± 0.0005 Å
• c: 5.6035 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 175.95 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 2
• Space group number: 225
• Hermann-Mauguin space group symbol: F m -3 m
• Hall space group symbol: -F 4 2 3
• Residual factor for all reflections: 0.0152
• Residual factor for significantly intense reflections: 0.0152
• Weighted residual factors for significantly intense reflections: 0.0347
• Weighted residual factors for all reflections included in the refinement: 0.0347
• Goodness-of-fit parameter for all reflections included in the refinement: 0.718
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes