Information card for entry 1546484

Structure parameters

• Common name: Isonicotinamide + 3MeO benzoic acid From MeCN
• Formula: C22 H22 N2 O7
• Calculated formula: C22 H22 N2 O7
• SMILES: OC(=O)c1cc(OC)ccc1.OC(=O)c1cc(OC)ccc1.O=C(N)c1ccncc1
• Title of publication: Will they co-crystallize?
• Authors of publication: Wicker, Jerome G. P.; Crowley, Lorraine M.; Robshaw, Oliver; Little, Edmund J.; Stokes, Stephen P.; Cooper, Richard I.; Lawrence, Simon E.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 36
• Pages of publication: 5336 - 5340
• a: 10.443 ± 0.008 Å
• b: 12.603 ± 0.011 Å
• c: 17.396 ± 0.016 Å
• α: 110.9 ± 0.02°
• β: 98.5 ± 0.02°
• γ: 90.185 ± 0.019°
• Cell volume: 2112 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1252
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1658
• Weighted residual factors for all reflections included in the refinement: 0.207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No