Information card for entry 4100816

Structure parameters

• Formula: C14 H18 O4
• Calculated formula: C14 H18 O4
• 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: 8.1582 ± 0.0003 Å
• b: 12.2379 ± 0.0004 Å
• c: 12.6372 ± 0.0005 Å
• α: 90°
• β: 94.64 ± 0.002°
• γ: 90°
• Cell volume: 1257.55 ± 0.08 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 3
• 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