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Information card for entry 1503393
Preview
| Coordinates | 1503393.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Hexaphenylbenzene, phenylacetylene solvate |
|---|---|
| Chemical name | Hexaphenylbenzene, phenylacetylene solvate |
| Formula | C92 H66 |
| Calculated formula | C92 H66 |
| SMILES | c1(c(c(c(c(c1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.c1(c(c(c(c(c1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.c1(ccccc1)C#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 | 12.3608 ± 0.0007 Å |
| b | 45.744 ± 0.003 Å |
| c | 11.5273 ± 0.0007 Å |
| α | 90° |
| β | 100.85 ± 0.002° |
| γ | 90° |
| Cell volume | 6401.4 ± 0.7 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 2 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0315 |
| Residual factor for significantly intense reflections | 0.0312 |
| Weighted residual factors for significantly intense reflections | 0.0851 |
| Weighted residual factors for all reflections included in the refinement | 0.0854 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1503393.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. |
1503393.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503393.cif |
| 37266 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1503393 via cif-deposit CGI script. |
1503393.cif |
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