Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4100818
Preview
| Coordinates | 4100818.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H17 N O4 |
|---|---|
| Calculated formula | C18 H17 N 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 | 10.4213 ± 0.0001 Å |
| b | 15.3544 ± 0.0002 Å |
| c | 19.2246 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3076.18 ± 0.07 Å3 |
| Cell temperature | 125 K |
| Ambient diffraction temperature | 125 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277856 (current) | 2022-09-15 | cif/ Added space group information derived from the space group operation list using the 'cif_filter' program. |
4100818.cif |
| 277855 | 2022-09-15 | cif/ Reordered data items using the 'cif_filter' program to ensure that future changes to the file result in a minimal number of modified lines. |
4100818.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4100818.cif |
| 64765 | 2012-08-24 | cif/4 Completing bibliography for some entries in JACS-2004 |
4100818.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4100818.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4100818.cif |
| 19 | 2008-01-26 | Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif | xargs perl -i -pe 's/\r\n/\n/' |
4100818.cif |
| 14 | 2008-01-14 | Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files. |
4100818.cif |
| 13 | 2008-01-13 | Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory. |
4100818.cif |
| 1 | 2007-11-30 | Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29) |
4100818.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.