Information card for entry 4508968

Structure parameters

• Formula: C20 H13 F3 N4 O
• Calculated formula: C20 H13 F3 N4 O
• SMILES: FC(F)(F)c1ccc(cc1)c1ncnc(Oc2cccc3ccc(nc23)N)c1
• Title of publication: Drug Substance and Former Structure Property Relationships in 15 Diverse Pharmaceutical Co-Crystals
• Authors of publication: Stanton, Mary K.; Tufekcic, Sunita; Morgan, Carrie; Bak, Annette
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 3
• Pages of publication: 1344
• a: 10.269 ± 0.002 Å
• b: 13.135 ± 0.003 Å
• c: 13.325 ± 0.003 Å
• α: 107.245 ± 0.003°
• β: 98.368 ± 0.004°
• γ: 91.498 ± 0.004°
• Cell volume: 1693.7 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.1242
• Residual factor for significantly intense reflections: 0.0834
• Weighted residual factors for significantly intense reflections: 0.2544
• Weighted residual factors for all reflections included in the refinement: 0.2817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No