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Information card for entry 1503392
Preview
| Coordinates | 1503392.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 1-(3,5-Diethynylphenyl)-2,3,4,5,6-pentaphenylbenzene solvate |
|---|---|
| Chemical name | 1-(3,5-Diethynylphenyl)-2,3,4,5,6-pentaphenylbenzene, toluene solvate |
| Formula | C53 H38 |
| Calculated formula | C53 H38 |
| SMILES | c1(c(c(c(c(c1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1cc(cc(c1)C#C)C#C.c1(ccccc1)C |
| Title of publication | Hexaphenylbenzenes as potential acetylene sponges. |
| Authors of publication | Gagnon, Eric; Rochefort, Alain; Métivaud, Valérie; Wuest, James D. |
| Journal of publication | Organic letters |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 2 |
| Pages of publication | 380 - 383 |
| a | 11.9507 ± 0.0006 Å |
| b | 12.462 ± 0.0006 Å |
| c | 13.2343 ± 0.0007 Å |
| α | 91.379 ± 0.002° |
| β | 98.081 ± 0.002° |
| γ | 95.229 ± 0.002° |
| Cell volume | 1941.93 ± 0.17 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 2 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.046 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.1174 |
| Weighted residual factors for all reflections included in the refinement | 0.1203 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1503392.cif |
| 176729 | 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. |
1503392.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503392.cif |
| 37265 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1503392 via cif-deposit CGI script. |
1503392.cif |
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