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Information card for entry 4115259
Preview
Coordinates | 4115259.cif |
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Original paper (by DOI) | HTML |
Chemical name | (1Z)-naphthalene-1,2-dione 1-[(4-fluorophenyl)hydrazone] |
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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 | 3.9237 ± 0.0001 Å |
b | 27.1083 ± 0.0008 Å |
c | 11.669 ± 0.0002 Å |
α | 90° |
β | 97.52 ± 0.0013° |
γ | 90° |
Cell volume | 1230.5 ± 0.05 Å3 |
Cell temperature | 200 K |
Ambient diffraction temperature | 200 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 | 0.0599 |
Residual factor for significantly intense reflections | 0.0423 |
Weighted residual factors for significantly intense reflections | 0.1012 |
Weighted residual factors for all reflections included in the refinement | 0.1139 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4115259.html
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