Information card for entry 1542858

Structure parameters

• Formula: C14 H14 N2 O4
• Calculated formula: C14 H14 N2 O4
• SMILES: OC(=O)c1cc(O)ccc1.O=C(c1cc(N)ccc1)N
• Title of publication: Aniline‒phenol recognition: from solution through supramolecular synthons to cocrystals
• Authors of publication: Mukherjee, Arijit; Dixit, Karuna; Sarma, Siddhartha P.; Desiraju, Gautam R.
• Journal of publication: IUCrJ
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 4
• Pages of publication: 228 - 239
• a: 12.41 ± 0.015 Å
• b: 5.124 ± 0.006 Å
• c: 20.06 ± 0.02 Å
• α: 90°
• β: 92.901 ± 0.014°
• γ: 90°
• Cell volume: 1274 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No