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Information card for entry 1508542
Preview
| Coordinates | 1508542.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | HOARpyCF3 |
|---|---|
| Chemical name | HOARpyCF3 |
| Formula | C20 H24 F3 N O |
| Calculated formula | C20 H24 F3 N O |
| Title of publication | Effect of basic site substituents on concerted proton-electron transfer in hydrogen-bonded pyridyl-phenols. |
| Authors of publication | Markle, Todd F.; Tronic, Tristan A.; Dipasquale, Antonio G.; Kaminsky, Werner; Mayer, James M. |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2012 |
| Journal volume | 116 |
| Journal issue | 50 |
| Pages of publication | 12249 - 12259 |
| a | 10.9713 ± 0.0006 Å |
| b | 12.6281 ± 0.0007 Å |
| c | 14.4453 ± 0.0011 Å |
| α | 89.791 ± 0.002° |
| β | 97.735 ± 0.003° |
| γ | 112.271 ± 0.005° |
| Cell volume | 1832.8 ± 0.2 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1131 |
| Residual factor for significantly intense reflections | 0.065 |
| Weighted residual factors for significantly intense reflections | 0.1581 |
| Weighted residual factors for all reflections included in the refinement | 0.1825 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1508542.cif |
| 171452 | 2015-12-11 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 1. |
1508542.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1508542.cif |
| 72046 | 2013-01-21 | cif/ Adding structures of 1508540, 1508541, 1508542, 1508543, 1508544, 1508545 via cif-deposit CGI script. |
1508542.cif |
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Users of the data should acknowledge the original authors of the
structural data.