Information card for entry 4100811

Structure parameters

• Formula: C16 H13 N O5
• Calculated formula: C16 H13 N O5
• SMILES: O=C(/C=C(/O)c1cccc(N(=O)=O)c1)c1ccc(OC)cc1
• Title of publication: Covalent versus Electrostatic Nature of the Strong Hydrogen Bond: Discrimination among Single, Double, and Asymmetric Single-Well Hydrogen Bonds by Variable-Temperature X-ray Crystallographic Methods in β-Diketone Enol RAHB Systems
• Authors of publication: Paola Gilli; Valerio Bertolasi; Loretta Pretto; Valeria Ferretti; Gastone Gilli
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 3845 - 3855
• a: 7.18 ± 0.0001 Å
• b: 16.0048 ± 0.0003 Å
• c: 12.2543 ± 0.0002 Å
• α: 90°
• β: 100.671 ± 0.001°
• γ: 90°
• Cell volume: 1383.84 ± 0.04 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 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
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No