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Information card for entry 4002025
Preview
| Coordinates | 4002025.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C33 H24 O |
|---|---|
| Calculated formula | C33 H24 O |
| SMILES | O=C(c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1)c1ccccc1 |
| Title of publication | Graphene-like Molecules Based on Tetraphenylethene Oligomers: Synthesis, Characterization, and Applications |
| Authors of publication | Ma, Ji; Lin, Tingting; Pan, Xiaoyong; Wang, Weizhi |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2014 |
| Journal volume | 26 |
| Journal issue | 14 |
| Pages of publication | 4221 - 4229 |
| a | 9.348 ± 0.003 Å |
| b | 23.74 ± 0.007 Å |
| c | 11.388 ± 0.004 Å |
| α | 90° |
| β | 104.51 ± 0.006° |
| γ | 90° |
| Cell volume | 2446.6 ± 1.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0886 |
| Residual factor for significantly intense reflections | 0.0554 |
| Weighted residual factors for significantly intense reflections | 0.1268 |
| Weighted residual factors for all reflections included in the refinement | 0.1466 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301811 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
4002025.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4002025.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). |
4002025.cif |
| 121136 | 2014-08-05 | cif/ Updating files of 4002025, 4002026 Original log message: Adding full bibliography for 4002025--4002026.cif. |
4002025.cif |
| 119917 | 2014-07-10 | cif/ Adding structures of 4002025, 4002026 via cif-deposit CGI script. |
4002025.cif |
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Users of the data should acknowledge the original authors of the
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