Information card for entry 7207597

Structure parameters

• Chemical name: SF357 [(3-pyridyl)-CONH-N=CH-(2-pyridyl)]2, octanedioic acid hydrate
• Formula: C32 H38 N8 O8
• Calculated formula: C32 H38 N8 O8
• SMILES: c1nccc(c1)C(=O)N/N=C/c1ccccn1.C(=O)(CCCCCCC(=O)O)O.O.c1cc(ccn1)C(=O)N/N=C/c1ccccn1.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: 6.6074 ± 0.0006 Å
• b: 8.1545 ± 0.0007 Å
• c: 15.8735 ± 0.0014 Å
• α: 81.488 ± 0.006°
• β: 83.679 ± 0.006°
• γ: 75.024 ± 0.007°
• Cell volume: 814.8 ± 0.13 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: 0.1044
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1572
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No