Information card for entry 2017745

Structure parameters

• Chemical name: nicotinamide‒succinic acid (2/1)
• Formula: C16 H18 N4 O6
• Calculated formula: C16 H18 N4 O6
• SMILES: NC(=O)c1cccnc1.NC(=O)c1cccnc1.OC(=O)CCC(=O)O
• Title of publication: The cocrystal nicotinamide‒succinic acid (2/1)
• Authors of publication: Thompson, Laura J.; Voguri, Raja S.; Cowell, Adam; Male, Louise; Tremayne, Maryjane
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o421 - o424
• a: 5.0872 ± 0.0002 Å
• b: 11.5569 ± 0.0005 Å
• c: 14.2784 ± 0.0005 Å
• α: 77.433 ± 0.002°
• β: 86.726 ± 0.002°
• γ: 89.418 ± 0.002°
• Cell volume: 818.01 ± 0.06 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: 0.0803
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes