Information card for entry 7247155

Structure parameters

• Formula: C16 H16 N2 O4
• Calculated formula: C16 H16 N2 O4
• SMILES: OC(=O)/C(NC(=O)C)=C/c1ccccc1.O=c1[nH]cccc1
• Title of publication: Virtual assessment achieved two binary cocrystals based on a liquid and a solid pyridine derivative with modulated thermal stabilities
• Authors of publication: Ejarque, Daniel; Calvet, Teresa; Font-Bardia, Mercè; Pons, Josefina
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 34
• Pages of publication: 4798 - 4811
• a: 17.3245 ± 0.0007 Å
• b: 4.8311 ± 0.0002 Å
• c: 18.3867 ± 0.0008 Å
• α: 90°
• β: 107.778 ± 0.002°
• γ: 90°
• Cell volume: 1465.41 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0646
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No