Information card for entry 4105419

Structure parameters

• Chemical name: SF5 (4-pyridyl)-CONH-(CH2)6-NHCO-(4-pyridyl), HOOC-(CH2)10-COOH
• Formula: C30 H44 N4 O6
• Calculated formula: C30 H44 N4 O6
• SMILES: c1cc(ccn1)C(=O)NCCCCCCNC(=O)c1ccncc1.C(=O)(CCCCCCCCCCC(=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: 5.1519 ± 0.0004 Å
• b: 5.2778 ± 0.0005 Å
• c: 26.148 ± 0.003 Å
• α: 86.023 ± 0.006°
• β: 89.386 ± 0.006°
• γ: 88.496 ± 0.006°
• Cell volume: 709 ± 0.12 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: 0.1159
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1632
• Weighted residual factors for all reflections included in the refinement: 0.1937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No