Information card for entry 4105418

Structure parameters

• Chemical name: SF3 (4-pyridyl)-CONH-(CH2)6-NHCO-(4-pyridyl), HOOC-(CH2)8-COOH
• Formula: C28 H40 N4 O6
• Calculated formula: C28 H40 N4 O6
• SMILES: c1cc(ccn1)C(=O)NCCCCCCNC(=O)c1ccncc1.C(=O)(CCCCCCCCC(=O)O)O
• Title of publication: Using Cocrystals To Systematically Modulate Aqueous Solubility and Melting Behavior of an Anticancer Drug
• Authors of publication: Christer B. Aakeröy; Safiyyah Forbes; John Desper
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 17048 - 17049
• a: 5.1506 ± 0.0004 Å
• b: 5.2481 ± 0.0004 Å
• c: 24.5206 ± 0.0016 Å
• α: 89.647 ± 0.004°
• β: 87.252 ± 0.004°
• γ: 88.505 ± 0.005°
• Cell volume: 661.82 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0827
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No