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Information card for entry 4030943
Preview
| Coordinates | 4030943.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C48 H36 N2 O8 |
|---|---|
| Calculated formula | C48 H36 N2 O8 |
| SMILES | c1cc(ccc1C(=O)OC)N(c1ccc(cc1)C#CC#Cc1ccc(N(c2ccc(cc2)C(=O)OC)c2ccc(cc2)C(=O)OC)cc1)c1ccc(cc1)C(=O)OC |
| Title of publication | Electron-rich triphenylamine-based sensors for picric Acid detection. |
| Authors of publication | Chowdhury, Aniket; Mukherjee, Partha Sarathi |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 8 |
| Pages of publication | 4064 - 4075 |
| a | 11.6944 ± 0.0018 Å |
| b | 10.2243 ± 0.0016 Å |
| c | 16.901 ± 0.003 Å |
| α | 90° |
| β | 96.579 ± 0.004° |
| γ | 90° |
| Cell volume | 2007.5 ± 0.6 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.081 |
| Residual factor for significantly intense reflections | 0.0483 |
| Weighted residual factors for significantly intense reflections | 0.1282 |
| Weighted residual factors for all reflections included in the refinement | 0.1419 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030943.cif |
| 259535 | 2020-12-04 | cif/4: Fixing Z values and formulae |
4030943.cif |
| 178488 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/09. |
4030943.cif |
| 138276 | 2015-06-05 | cif/ Updating files of 4030943 Original log message: Adding full bibliography for 4030943.cif. |
4030943.cif |
| 135201 | 2015-04-10 | cif/ Adding structures of 4030943 via cif-deposit CGI script. |
4030943.cif |
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Users of the data should acknowledge the original authors of the
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