Information card for entry 7245107

Structure parameters

• Chemical name: Bosentan / succinic acid Cocrystal
• Formula: C31 H35 N5 O10 S
• Calculated formula: C31 H35 N5 O10 S
• Title of publication: Combined computational/experimental investigation of new cocrystals of the drug bosentan
• Authors of publication: Barbas, Rafael; Portell, Anna; Hunter, Christopher A.; Prohens, Rafel; Frontera, Antonio
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 5.9031 ± 0.0014 Å
• b: 14.188 ± 0.004 Å
• c: 20.665 ± 0.005 Å
• α: 70.166 ± 0.01°
• β: 89.202 ± 0.01°
• γ: 83.142 ± 0.011°
• Cell volume: 1615.8 ± 0.7 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1388
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.1516
• Weighted residual factors for all reflections included in the refinement: 0.1829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No