Information card for entry 7214133

Structure parameters

• Chemical name: Isonicotinamide 4-hydroxy-3-nitrobenzoic acid co-crystal
• Formula: C13 H11 N3 O6
• Calculated formula: C13 H11 N3 O6
• SMILES: OC(=O)c1ccc(O)c(c1)N(=O)=O.O=C(c1ccncc1)N
• Title of publication: Proton transfer and hydrogen bonding in the organic solid state: a combined XRD/XPS/ssNMR study of 17 organic acid-base complexes.
• Authors of publication: Stevens, Joanna S.; Byard, Stephen J.; Seaton, Colin C.; Sadiq, Ghazala; Davey, Roger J.; Schroeder, Sven L. M.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 3
• Pages of publication: 1150 - 1160
• a: 29.713 ± 0.004 Å
• b: 4.9822 ± 0.0002 Å
• c: 25.526 ± 0.004 Å
• α: 90°
• β: 136.84 ± 0.03°
• γ: 90°
• Cell volume: 2584.8 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0468
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No