Information card for entry 7207596

Structure parameters

• Chemical name: SF363 [4-pyridyl-CONH-N=CH-2-pyridyl] adipic acid
• Formula: C30 H34 N8 O8
• Calculated formula: C30 H34 N8 O8
• SMILES: c1cc(ccn1)C(=O)N/N=C/c1ccccn1.C(=O)(CCCCC(=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: 6.6047 ± 0.0008 Å
• b: 8.0678 ± 0.0009 Å
• c: 15.3573 ± 0.0018 Å
• α: 98.182 ± 0.006°
• β: 101.688 ± 0.008°
• γ: 104.436 ± 0.009°
• Cell volume: 759.84 ± 0.16 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: 0.078
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1523
• Weighted residual factors for all reflections included in the refinement: 0.1713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No