Information card for entry 7247154

Structure parameters

• Formula: C15 H13 N O5
• Calculated formula: C15 H13 N O5
• SMILES: OC(=O)c1ccc2OCOc2c1.n1ccc(C(=O)C)cc1
• 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: 7.4176 ± 0.0005 Å
• b: 7.5344 ± 0.0005 Å
• c: 13.4049 ± 0.0009 Å
• α: 94.585 ± 0.002°
• β: 101.837 ± 0.002°
• γ: 115.88 ± 0.002°
• Cell volume: 647.36 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0484
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No