Information card for entry 7228839

Structure parameters

• Formula: C16 H10 F4 I2 N6 O2
• Calculated formula: C16 H10 F4 I2 N6 O2
• SMILES: C(=O)(N)c1cnccn1.c1(c(F)c(c(c(c1F)F)I)F)I.C(=O)(c1cnccn1)N
• 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: 5.6157 ± 0.0003 Å
• b: 5.8013 ± 0.0003 Å
• c: 15.5403 ± 0.0008 Å
• α: 85.616 ± 0.002°
• β: 89.138 ± 0.002°
• γ: 80.7 ± 0.002°
• Cell volume: 498.16 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections included in the refinement: 0.062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No