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Information card for entry 4111262
Preview
| Coordinates | 4111262.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 9,10,12,13-Tetraphenyl-11-oxacyclopenta[b]triphenylene |
|---|---|
| Formula | C44 H28 O |
| Calculated formula | C44 H28 O |
| SMILES | c1cccc2c3ccccc3c3c(c4c(oc(c4c(c3c12)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 |
| Title of publication | Synthesis, Structure, and Resolution of Exceptionally Twisted Pentacenes |
| Authors of publication | Jun Lu; Douglas M. Ho; Nancy J. Vogelaar; Christina M. Kraml; Stefan Bernhard; Neal Byrne; Laura R. Kim; Robert A. Pascal |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2006 |
| Journal volume | 128 |
| Pages of publication | 17043 - 17050 |
| a | 13.4096 ± 0.0003 Å |
| b | 13.0716 ± 0.0002 Å |
| c | 21.835 ± 0.0005 Å |
| α | 90° |
| β | 127.643 ± 0.001° |
| γ | 90° |
| Cell volume | 3030.61 ± 0.12 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0721 |
| Residual factor for significantly intense reflections | 0.0552 |
| Weighted residual factors for all reflections | 0.1325 |
| Weighted residual factors for all reflections included in the refinement | 0.1111 |
| Goodness-of-fit parameter for all reflections | 1.124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.169 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4111262.cif |
| 178883 | 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 4/11/12. |
4111262.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4111262.cif |
| 60787 | 2012-06-18 | cif/ Adding structures of 4111262 via cif-deposit CGI script. |
4111262.cif |
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Users of the data should acknowledge the original authors of the
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