Information card for entry 7244520

Structure parameters

• Chemical name: sofosbuvir hydrate
• Formula: C11 H15.5 F0.5 N1.5 O5 P0.5
• Calculated formula: C11 H15.5 F0.5 N1.5 O5 P0.5
• Title of publication: Exploring the polymorphism of sofosbuvir via mechanochemistry: effect of milling jar geometry and material
• Authors of publication: Chatziadi, Argyro; Skořepová, Eliška; Kohout, Martin; Ridvan, Luděk; Šoóš, Miroslav
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 9.18755 ± 0.000008 Å
• b: 13.99638 ± 0.000009 Å
• c: 20.528931 ± 0.000011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2639.86 ± 0.003 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Ambient diffracton pressure: 100 kPa
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for all reflections: 0.0747
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0189
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No