Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1517954
Preview
| Coordinates | 1517954.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H31 Cs O14 U2 |
|---|---|
| Calculated formula | C16 H31 Cs O14 U2 |
| Title of publication | Electronic Structure of Cesium Butyratouranylate(VI) as Derived from DFT-assisted Powder X-ray Diffraction Data. |
| Authors of publication | Vologzhanina, Anna V.; Savchenkov, Anton V.; Dmitrienko, Artem O.; Korlyukov, Alexander A.; Bushmarinov, Ivan S.; Pushkin, Denis V.; Serezhkina, Larisa B. |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2014 |
| Journal volume | 118 |
| Journal issue | 41 |
| Pages of publication | 9745 - 9752 |
| a | 15.2874 ± 0.0013 Å |
| b | 21.91635 ± 0.00083 Å |
| c | 8.41473 ± 0.00032 Å |
| α | 90° |
| β | 88.9643 ± 0.0069° |
| γ | 90° |
| Cell volume | 2818.8 ± 0.3 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor R(I) for significantly intense reflections | 0.015 |
| Goodness-of-fit parameter for all reflections | 2.734 |
| Method of determination | powder diffraction |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.5406 Å |
| Diffraction radiation type | CuKα~1~ |
| 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. |
1517954.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
1517954.cif |
| 127171 | 2014-11-12 | cif/ Updating files of 1517954 Original log message: Adding full bibliography for 1517954.cif. |
1517954.cif |
| 125103 | 2014-10-08 | cif/ Adding structures of 1517954 via cif-deposit CGI script. |
1517954.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.