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Information card for entry 4115258
Preview
| Coordinates | 4115258.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (1Z)-naphthalene-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 | 3.8978 ± 0.0001 Å |
| b | 27.0734 ± 0.0008 Å |
| c | 11.6656 ± 0.0003 Å |
| α | 90° |
| β | 97.558 ± 0.0019° |
| γ | 90° |
| Cell volume | 1220.34 ± 0.06 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0565 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.1027 |
| Weighted residual factors for all reflections included in the refinement | 0.1138 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178923 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/52. |
4115258.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4115258.cif |
| 68711 | 2012-11-20 | cif/ Adding structures of 4115258 via cif-deposit CGI script. |
4115258.cif |
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Users of the data should acknowledge the original authors of the
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