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Information card for entry 4507195
Preview
| Coordinates | 4507195.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1H-PXL |
|---|---|
| Chemical name | 2,4,6-Triethyl-1,3,5-trisphenoxymethylbenzene , p-xylene |
| Formula | C41 H46 O3 |
| Calculated formula | C41 H46 O3 |
| SMILES | O(Cc1c(c(c(c(c1CC)COc1ccccc1)CC)COc1ccccc1)CC)c1ccccc1.c1cc(ccc1C)C |
| Title of publication | Polymorphism through Desolvation of the Solvates of a van der Waals Host |
| Authors of publication | Bhattacharya, Suman; Saha, Binoy K. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 2 |
| Pages of publication | 606 |
| a | 10.3727 ± 0.0005 Å |
| b | 13.5083 ± 0.0005 Å |
| c | 13.7846 ± 0.0006 Å |
| α | 90.136 ± 0.003° |
| β | 111.302 ± 0.004° |
| γ | 105.89 ± 0.004° |
| Cell volume | 1719.53 ± 0.14 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.078 |
| Residual factor for significantly intense reflections | 0.0454 |
| Weighted residual factors for significantly intense reflections | 0.1011 |
| Weighted residual factors for all reflections included in the refinement | 0.1148 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4507195.cif |
| 179607 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/71. |
4507195.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4507195.cif |
| 73846 | 2013-02-21 | cif/ Adding structures of 4507191, 4507192, 4507193, 4507194, 4507195, 4507196, 4507197, 4507198, 4507199, 4507200, 4507201, 4507202 via cif-deposit CGI script. |
4507195.cif |
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Users of the data should acknowledge the original authors of the
structural data.