Information card for entry 7225208

Structure parameters

• Formula: C25 H21 F4 N3 O6 S
• Calculated formula: C25 H21 F4 N3 O6 S
• SMILES: S(=O)(=O)(CC(O)(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)C#N)c1ccc(F)cc1.NC(=O)c1ccccc1O
• Title of publication: Cocrystals of the antiandrogenic drug bicalutamide: screening, crystal structures, formation thermodynamics and lattice energies
• Authors of publication: Surov, Artem O.; Solanko, Katarzyna A.; Bond, Andrew D.; Bauer-Brandl, Annette; Perlovich, German L.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 25
• Pages of publication: 4818
• a: 5.8888 ± 0.0003 Å
• b: 21.5969 ± 0.0011 Å
• c: 19.2814 ± 0.001 Å
• α: 90°
• β: 97.821 ± 0.002°
• γ: 90°
• Cell volume: 2429.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No