Information card for entry 4134304

Structure parameters

• Formula: C14 H14 N2 O4
• Calculated formula: C14 H14 N2 O4
• SMILES: O=C1N(C(=N/C1=C\c1ccc(O)cc1)C)CC(=O)OC
• Title of publication: Confinement-Driven Photophysics in Cages, Covalent-Organic Frameworks, Metal-Organic Frameworks, and DNA.
• Authors of publication: Dolgopolova, Ekaterina A.; Berseneva, Anna A.; Faillace, Martín S; Ejegbavwo, Otega A.; Leith, Gabrielle A.; Choi, Seok W.; Gregory, Haley N.; Rice, Allison M.; Smith, Mark D.; Chruszcz, Maksymilian; Garashchuk, Sophya; Mythreye, Karthikeyan; Shustova, Natalia B.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 12.9298 ± 0.0006 Å
• b: 4.9895 ± 0.0002 Å
• c: 20.3524 ± 0.001 Å
• α: 90°
• β: 93.496 ± 0.003°
• γ: 90°
• Cell volume: 1310.56 ± 0.1 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No