Information card for entry 7207605

Structure parameters

• Chemical name: SF40 4-pyridyl-CONH-N=CH-4-pyridyl, octanedioic acid hydrate
• Formula: C20 H26 N4 O6
• Calculated formula: C20 H26 N4 O6
• SMILES: O.n1ccc(cc1)C(=O)N/N=C/c1ccncc1.C(=O)(O)CCCCCCC(=O)O
• Title of publication: The effect of water molecules in stabilizing co-crystals of active pharmaceutical ingredients
• Authors of publication: Aakeröy, Christer B.; Forbes, Safiyyah; Desper, John
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 7
• Pages of publication: 2435
• a: 6.918 ± 0.002 Å
• b: 11.8 ± 0.004 Å
• c: 13.91 ± 0.005 Å
• α: 67.522 ± 0.016°
• β: 79.851 ± 0.016°
• γ: 84.973 ± 0.016°
• Cell volume: 1032.6 ± 0.6 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: 0.1177
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1621
• Weighted residual factors for all reflections included in the refinement: 0.2042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No