Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1501731
Preview
| Coordinates | 1501731.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2-(thioxanthen-9-ylidene)indane-1,3-dione |
|---|---|
| Formula | C22 H12 O2 S |
| Calculated formula | C22 H12 O2 S |
| SMILES | S1c2c(C(c3ccccc13)=C1C(=O)c3c(cccc3)C1=O)cccc2 |
| Title of publication | On the origin of the solid-state thermochromism and thermal fatigue of polycyclic overcrowded enes. |
| Authors of publication | Naumov, Panče; Ishizawa, Nobuo; Wang, Jun; Pejov, Ljupčo; Pumera, Martin; Lee, Sang Cheol |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2011 |
| Journal volume | 115 |
| Journal issue | 30 |
| Pages of publication | 8563 - 8570 |
| a | 9.3541 ± 0.0014 Å |
| b | 7.8376 ± 0.0012 Å |
| c | 21.571 ± 0.003 Å |
| α | 90° |
| β | 93.994 ± 0.002° |
| γ | 90° |
| Cell volume | 1577.6 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0664 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.0976 |
| Weighted residual factors for all reflections included in the refinement | 0.1059 |
| 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 | Yes |
| 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. |
1501731.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
1501731.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501731.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501731.cif |
| 35080 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501731 via cif-deposit CGI script. |
1501731.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.