Information card for entry 7214408

Structure parameters

• Chemical name: SF313 (4-pyridyl)-CONH-(CH2)4-NHCO-(4-pyridyl) HOOC-(CH2)6-COOH
• Formula: C24 H32 N4 O6
• Calculated formula: C24 H32 N4 O6
• SMILES: c1cc(ccn1)C(=O)NCCCCNC(=O)c1ccncc1.C(=O)(O)CCCCCCC(=O)O
• Title of publication: Altering physical properties of pharmaceutical co-crystals in a systematic manner
• Authors of publication: Aakeröy, Christer B.; Forbes, Safiyyah; Desper, John
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 26
• Pages of publication: 5870
• a: 5.1221 ± 0.0004 Å
• b: 5.2045 ± 0.0004 Å
• c: 21.5019 ± 0.0014 Å
• α: 94.963 ± 0.002°
• β: 95.404 ± 0.002°
• γ: 91.63 ± 0.002°
• Cell volume: 568.12 ± 0.07 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: 0.0529
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No