Information card for entry 4115260

Structure parameters

• Chemical name: (1Z)-naphtthalene-1,2-dione 1-[(4-fluorophenyl)hydrazone]
• Formula: C16 H11 F N2 O
• Calculated formula: C16 H11 F N2 O
• Title of publication: The Nature of Solid-State N-H...O/O-H...N Tautomeric Competition in Resonant Systems. Intramolecular Proton Transfer in Low-Barrier Hydrogen Bonds Formed by the ...OC-CN-NH... <‒> ...HO-CC-NN... Ketohydrazone-Azoenol System. A Variable-Temperature X-ray Crystallographic and DFT Computational Study
• Authors of publication: Paola Gilli; Valerio Bertolasi; Loretta Pretto; Antonín Lyčka; Gastone Gilli
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 13554 - 13567
• a: 3.9825 ± 0.0001 Å
• b: 27.1459 ± 0.001 Å
• c: 11.6686 ± 0.0004 Å
• α: 90°
• β: 97.598 ± 0.002°
• γ: 90°
• Cell volume: 1250.4 ± 0.07 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• 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: 0.0695
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No