Information card for entry 2242504

Structure parameters

• Common name: meldonium sodium iodide dihydrate
• Chemical name: Poly[[di-μ-aqua-diaquabis[μ-3-(1,1,1-trimethylhydrazin-1-ium-2-yl)\ propanoate]disodium] diiodide]
• Formula: C6 H18 I N2 Na O4
• Calculated formula: C6 H18 I N2 Na O4
• SMILES: [I-].[Na+].O=C([O-])CCN[N+](C)(C)C.O.O
• Title of publication: Crystal structures of binary compounds of meldonium 3-(1,1,1-trimethylhydrazin-1-ium-2-yl)propanoate with sodium bromide and sodium iodide
• Authors of publication: Nazarenko, Alexander Y.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 6
• Pages of publication: 829 - 834
• a: 19.7455 ± 0.0011 Å
• b: 11.453 ± 0.0007 Å
• c: 10.9733 ± 0.0007 Å
• α: 90°
• β: 92.382 ± 0.002°
• γ: 90°
• Cell volume: 2479.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0528
• Weighted residual factors for all reflections included in the refinement: 0.0568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes