Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1511813
Preview
| Coordinates | 1511813.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H50 O2 |
|---|---|
| Calculated formula | C52 H49 O2 |
| SMILES | O(c1ccc(c2c(c(c3c4c5c(cccc5c3c2c2ccccc2)ccc4)c2ccccc2)c2ccc(OCCCCCC)cc2)cc1)CCCCCC |
| Title of publication | Fluoranthene Based Derivatives for Detection of Trace Explosive Nitroaromatics |
| Authors of publication | Kumar, Shiv; Venkatramaiah, N.; Patil, Satish |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2013 |
| Journal volume | 117 |
| Journal issue | 14 |
| Pages of publication | 7236 |
| a | 12.28 ± 0.0006 Å |
| b | 15.6586 ± 0.0006 Å |
| c | 23.5675 ± 0.0014 Å |
| α | 76.397 ± 0.004° |
| β | 78.217 ± 0.005° |
| γ | 74.138 ± 0.004° |
| Cell volume | 4189.2 ± 0.4 Å3 |
| Cell temperature | 120 ± 1 K |
| Ambient diffraction temperature | 120 ± 1 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1906 |
| Residual factor for significantly intense reflections | 0.1482 |
| Weighted residual factors for significantly intense reflections | 0.3851 |
| Weighted residual factors for all reflections included in the refinement | 0.4029 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.166 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176435 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1511813.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' |
1511813.cif |
| 108723 | 2014-04-03 | cif/1 Fixing formula and Z values |
1511813.cif |
| 85723 | 2013-05-07 | cif/ Adding structures of 1511813 via cif-deposit CGI script. |
1511813.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.