Information card for entry 1559524

Structure parameters

• Formula: C24.5 H29.5 N8.5 O10
• Calculated formula: C24.5 H29.5 N8.5 O10
• SMILES: O=C(OCC)C.N(=O)(=O)C.o1c(N(=O)=O)ccc1/C=N/N1C(=O)NC(=O)C1.n1c(c(Cc2cc(OC)c(OC)c(OC)c2)cnc1N)N
• Title of publication: Drug-Drug Binary Solids of Nitrofurantoin and Trimethoprim: Crystal Engineering and Pharmaceutical Properties.
• Authors of publication: Maity, Dilip Kumar; Paul, Rakesh Kumar; Desiraju, Gautam R.
• Journal of publication: Molecular pharmaceutics
• Year of publication: 2020
• a: 11.713 ± 0.003 Å
• b: 15.643 ± 0.003 Å
• c: 16.597 ± 0.004 Å
• α: 76.759 ± 0.005°
• β: 73.876 ± 0.005°
• γ: 80.486 ± 0.006°
• Cell volume: 2826.9 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.189
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.1426
• Weighted residual factors for all reflections included in the refinement: 0.1843
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No