Information card for entry 7207602

Structure parameters

• Chemical name: SF229 (3-pyridyl)-CONH-N=CH-(2-pyridyl), 4-nitrobenzoic acid hydrate
• Formula: C19 H17 N5 O6
• Calculated formula: C19 H17 N5 O6
• 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: 6.5983 ± 0.0013 Å
• b: 7.2343 ± 0.0014 Å
• c: 19.755 ± 0.004 Å
• α: 81.922 ± 0.011°
• β: 84.772 ± 0.014°
• γ: 80.711 ± 0.016°
• Cell volume: 919.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1363
• Residual factor for significantly intense reflections: 0.0866
• Weighted residual factors for significantly intense reflections: 0.2181
• Weighted residual factors for all reflections included in the refinement: 0.2475
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No