Information card for entry 4508967

Structure parameters

• Formula: C44 H32 F6 N8 O8 S2
• Calculated formula: C44 H32 F6 N8 O8 S2
• SMILES: s1c(NC(=O)C)nc2c1cccc2Oc1ncnc(c1)c1ccc(cc1)C(F)(F)F.s1c(NC(=O)C)nc2c1cccc2Oc1ncnc(c1)c1ccc(cc1)C(F)(F)F.O=C(O)CCC(=O)O
• 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: 10.302 ± 0.002 Å
• b: 12.794 ± 0.003 Å
• c: 17.004 ± 0.004 Å
• α: 104.026 ± 0.004°
• β: 99.473 ± 0.004°
• γ: 91.595 ± 0.004°
• Cell volume: 2139.3 ± 0.8 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1479
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.1609
• Weighted residual factors for all reflections included in the refinement: 0.1842
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No