Information card for entry 7228843

Structure parameters

• Formula: C17 H22 Br F2 N2 O
• Calculated formula: C17 H22 Br F2 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: 8.1092 ± 0.0004 Å
• b: 14.9953 ± 0.0007 Å
• c: 15.2066 ± 0.0008 Å
• α: 90°
• β: 101.158 ± 0.002°
• γ: 90°
• Cell volume: 1814.17 ± 0.16 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: 0.0709
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1453
• Weighted residual factors for all reflections included in the refinement: 0.1589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No