Information card for entry 7227721

Structure parameters

• Formula: C3 H3 Cl N3 Na O3
• Calculated formula: C3 H3 Cl N3 Na O3
• SMILES: C1(=O)NC(=O)NC(=O)N1.[Na+].[Cl-]
• Title of publication: Anhydrous ionic co-crystals of cyanuric acid with LiCl and NaCl
• Authors of publication: Shemchuk, Oleksii; Braga, Dario; Maini, Lucia; Grepioni, Fabrizia
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 10
• Pages of publication: 1366
• a: 7.6807 ± 0.0001 Å
• b: 7.6807 ± 0.0001 Å
• c: 6.3662 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 325.246 ± 0.008 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• Space group number: 194
• Hermann-Mauguin space group symbol: P 63/m m c
• Hall space group symbol: -P 6c 2c
• Residual factor R(I) for significantly intense reflections: 0.043
• Goodness-of-fit parameter for all reflections: 9.36586
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.775311 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No