Information card for entry 7240472

Structure parameters

• Chemical name: [4-amino-5-fluoro-1-((2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl)pyrimidin-2(1H)-one]-[1,2-Bis(4-pyridyl)ethylene]
• Formula: C28 H30 F2 N8 O6 S2
• Calculated formula: C28 H30 F2 N8 O6 S2
• Title of publication: Repurposing of the anti-HIV drug Emtricitabine as a hydrogen-bonded cleft for bipyridines via cocrystallization
• Authors of publication: Campillo-Alvarado, Gonzalo; Keene, Elizabeth; Swenson, Dale C.; MacGillivray, Len R.
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 7.4883 ± 0.0007 Å
• b: 11.2957 ± 0.0011 Å
• c: 18.1735 ± 0.0018 Å
• α: 90°
• β: 100.406 ± 0.005°
• γ: 90°
• Cell volume: 1511.9 ± 0.3 ų
• Cell temperature: 298.15 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No