Information card for entry 2021740

Structure parameters

• Chemical name: Poly[aquatris(μ~3~-4,4-diphenyl-2,5-dioxoimidazolidin-1-ido)trimethanoltrisodium(I)]
• Formula: C16 H15.72 N2 Na O3.36
• Calculated formula: C16.0002 H15.7211 N2 Na1.0002 O3.36037
• SMILES: C1([O-])=[N]C(=O)NC1(c1ccccc1)c1ccccc1.[Na+].O.CO
• Title of publication: A threefold superstructure of the anti-epileptic drug phenytoin sodium as a mixed methanol solvate hydrate
• Authors of publication: Shah, Harsh S.; Chaturvedi, Kaushalendra; Zeller, Matthias; Bates, Simon; Morris, Kenneth
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 9
• a: 15.9687 ± 0.0003 Å
• b: 18.7065 ± 0.0004 Å
• c: 15.8249 ± 0.0004 Å
• α: 90°
• β: 106.077 ± 0.0012°
• γ: 90°
• Cell volume: 4542.31 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0655
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1462
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes