Information card for entry 7214412

Structure parameters

• Chemical name: SF 305 (4-pyridyl)-CONH-(CH2)8-NHCO-(4-pyridyl), HOOC-(CH2)8-COOH
• Formula: C30 H44 N4 O6
• Calculated formula: C30 H44 N4 O6
• SMILES: c1cc(ccn1)C(=O)NCCCCCCCCNC(=O)c1ccncc1.C(=O)(CCCCCCCCC(=O)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: 5.1264 ± 0.0006 Å
• b: 5.2432 ± 0.0006 Å
• c: 26.127 ± 0.003 Å
• α: 85.874 ± 0.004°
• β: 89.354 ± 0.004°
• γ: 88.356 ± 0.004°
• Cell volume: 700.12 ± 0.14 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: 0.0956
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1655
• Weighted residual factors for all reflections included in the refinement: 0.1827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No