Information card for entry 7207601

Structure parameters

• Chemical name: SF355 4-pyridyl-CONH-N=CH-2-pyridyl, 2,4-difluorobenzoic acid hydrate
• Formula: C19 H16 F2 N4 O4.1
• Calculated formula: C19 H16 F2 N4 O4.1
• 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: 7.4376 ± 0.0002 Å
• b: 12.3798 ± 0.0004 Å
• c: 39.348 ± 0.0011 Å
• α: 90°
• β: 93.396 ± 0.002°
• γ: 90°
• Cell volume: 3616.64 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0713
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No