Information card for entry 2017922

Structure parameters

• Common name: nitrofurantoin dimethyl sulfoxide monosolvate
• Chemical name: (<i>E</i>)-1-[(5-nitro-2-furyl)methylideneamino]imidazolidine-2,4-dione dimethyl sulfoxide monosolvate
• Formula: C10 H12 N4 O6 S
• Calculated formula: C10 H12 N4 O6 S
• SMILES: N1C(=O)N(CC1=O)/N=C/c1oc(cc1)N(=O)=O.O=S(C)C
• Title of publication: Five pseudopolymorphs and a cocrystal of nitrofurantoin
• Authors of publication: Tutughamiarso, Maya; Bolte, Michael; Wagner, Guido; Egert, Ernst
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o18 - o25
• a: 6.6257 ± 0.0004 Å
• b: 26.488 ± 0.002 Å
• c: 8.0032 ± 0.0005 Å
• α: 90°
• β: 100.347 ± 0.005°
• γ: 90°
• Cell volume: 1381.73 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.091
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 0.885
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes