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Information card for entry 4117877
Preview
| Coordinates | 4117877.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C32 H18 O2 |
|---|---|
| Calculated formula | C32 H18 O2 |
| SMILES | c12ccccc1C13Oc4ccccc4c4ccc5c6ccccc6OC2(c2ccccc12)c5c34 |
| Title of publication | Polycyclic Aromatic Triptycenes: Oxygen Substitution Cyclization Strategies |
| Authors of publication | Brett VanVeller; Derek J. Schipper; Timothy M. Swager |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 7282 - 7285 |
| a | 9.0926 ± 0.0002 Å |
| b | 11.5161 ± 0.0003 Å |
| c | 12.053 ± 0.0002 Å |
| α | 115.207 ± 0.001° |
| β | 112.121 ± 0.001° |
| γ | 93.076 ± 0.001° |
| Cell volume | 1022.78 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0389 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0942 |
| Weighted residual factors for all reflections included in the refinement | 0.0965 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4117877.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4117877.cif |
| 178949 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/78. |
4117877.cif |
| 75003 | 2013-03-05 | cif/ Adding structures of 4117877 via cif-deposit CGI script. |
4117877.cif |
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Users of the data should acknowledge the original authors of the
structural data.