Information card for entry 7202609

Structure parameters

• Common name: 1a
• Chemical name: nicotinamide-D-mandelic acid (1/1)
• Formula: C14 H14 N2 O4
• Calculated formula: C14 H14 N2 O4
• SMILES: O=C(N)c1cccnc1.OC(=O)[C@H](O)c1ccccc1
• Title of publication: Cocrystal architecture and properties: design and building of chiral and racemic structures by solid‒solid reactions
• Authors of publication: Friščić, Tomislav; Jones, William
• Journal of publication: Faraday Discussions
• Year of publication: 2007
• Journal volume: 136
• Pages of publication: 167
• a: 32.6557 ± 0.0009 Å
• b: 5.4751 ± 0.001 Å
• c: 14.9264 ± 0.0005 Å
• α: 90°
• β: 99.4 ± 0.001°
• γ: 90°
• Cell volume: 2632.9 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No