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Information card for entry 1502766
Preview
| Coordinates | 1502766.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C54 H36 O4 |
|---|---|
| Calculated formula | C54 H36 O4 |
| SMILES | O=C(c1ccc(/C(=C(c2ccc(C(=O)c3ccccc3)cc2)\c2ccc(cc2)C(=O)c2ccccc2)c2ccc(cc2)C(=O)c2ccccc2)cc1)c1ccccc1 |
| Title of publication | Aggregation emission properties of oligomers based on tetraphenylethylene. |
| Authors of publication | Wang, Weizhi; Lin, Tingting; Wang, Min; Liu, Tian-Xi; Ren, Lulu; Chen, Dan; Huang, Shu |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2010 |
| Journal volume | 114 |
| Journal issue | 18 |
| Pages of publication | 5983 - 5988 |
| a | 10.9819 ± 0.0004 Å |
| b | 12.2293 ± 0.0004 Å |
| c | 15.9624 ± 0.0007 Å |
| α | 78.216 ± 0.002° |
| β | 85.799 ± 0.002° |
| γ | 72.961 ± 0.002° |
| Cell volume | 2006.26 ± 0.13 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0791 |
| Residual factor for significantly intense reflections | 0.0481 |
| Weighted residual factors for significantly intense reflections | 0.1139 |
| Weighted residual factors for all reflections included in the refinement | 0.1292 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| 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. |
1502766.cif |
| 132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
1502766.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502766.cif |
| 36712 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502765, 1502766 via cif-deposit CGI script. |
1502766.cif |
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