Information card for entry 7228840

Structure parameters

• Formula: C17 H22 F2 I N2 O
• Calculated formula: C17 H22 F2 I N2 O
• Title of publication: Halogen bonded cocrystals of active pharmaceutical ingredients: pyrazinamide, lidocaine and pentoxifylline in combination with haloperfluorinated compounds
• Authors of publication: Choquesillo-Lazarte, Duane; Nemec, Vinko; Cinčić, Dominik
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 8.3275 ± 0.0015 Å
• b: 15.183 ± 0.003 Å
• c: 15.17 ± 0.003 Å
• α: 90°
• β: 100.678 ± 0.006°
• γ: 90°
• Cell volume: 1884.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No