Information card for entry 1559519

Structure parameters

• Formula: C25 H30 N8 O9
• Calculated formula: C25 H30 N8 O9
• SMILES: n1c(c(cnc1N)Cc1cc(OC)c(OC)c(OC)c1)N.N1C(=O)N(/N=C/c2oc(N(=O)=O)cc2)CC1=O.O=C(C)C
• 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: 8.716 ± 0.003 Å
• b: 11.724 ± 0.004 Å
• c: 15.686 ± 0.005 Å
• α: 76.374 ± 0.005°
• β: 85.442 ± 0.006°
• γ: 69.135 ± 0.005°
• Cell volume: 1455.6 ± 0.8 ų
• Cell temperature: 263 ± 2 K
• Ambient diffraction temperature: 263 ± 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: 0.1741
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.1606
• Weighted residual factors for all reflections included in the refinement: 0.1947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No