Information card for entry 7246276

Structure parameters

• Formula: C41.5 H54 N6 O11.5 S2
• Calculated formula: C41.5 H54 N6 O11.5 S2
• Title of publication: A quaternary solid-form of ritonavir: an oxalate salt oxalic acid co-crystal acetone solvate
• Authors of publication: Wang, Chang; Turner, Thomas D.; Ma, Cai Y.; Pask, Christopher M.; Rosbottom, Ian; Hong, Richard S.; Sheikh, Ahmad Y.; Yin, Qiuxiang; Roberts, Kevin J.
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 12
• Pages of publication: 1782 - 1791
• a: 5.2615 ± 0.0002 Å
• b: 25.2098 ± 0.0009 Å
• c: 16.6111 ± 0.0006 Å
• α: 90°
• β: 91.994 ± 0.003°
• γ: 90°
• Cell volume: 2201.98 ± 0.14 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No