Information card for entry 4105416

Structure parameters

• Chemical name: SF 2 4-pyridyl-CONH-(CH2)6-NHCO-4-pyridyl, HOOC-(CH2)4-COOH
• Formula: C24 H32 N4 O6
• Calculated formula: C24 H32 N4 O6
• SMILES: c1cc(ccn1)C(=O)NCCCCCCNC(=O)c1ccncc1.C(=O)(CCCCC(=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: 5.1412 ± 0.0004 Å
• b: 5.2394 ± 0.0004 Å
• c: 21.3961 ± 0.0017 Å
• α: 95.094 ± 0.005°
• β: 95.603 ± 0.004°
• γ: 91.076 ± 0.005°
• Cell volume: 571.1 ± 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: 0.0691
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No