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Information card for entry 1507457
Preview
| Coordinates | 1507457.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | angular [4]phenylene |
|---|---|
| Formula | C24 H12 |
| Calculated formula | C24 H12 |
| SMILES | c1cccc2c1c1c2ccc2c1c1c2ccc2c1c1c2cccc1 |
| Title of publication | Cobalt-Mediated Synthesis of Angular [4]Phenylene: Structural Characterization of a Metallacyclopentadiene(Alkyne) Intermediate and Its Thermal and Photochemical Conversion |
| Authors of publication | Dosa, Peter I.; Whitener, Glenn D.; Vollhardt, K. Peter C.; Bond, Andrew D.; Teat, Simon J. |
| Journal of publication | Organic Letters |
| Year of publication | 2002 |
| Journal volume | 4 |
| Journal issue | 12 |
| Pages of publication | 2075 |
| a | 15.468 ± 0.003 Å |
| b | 3.8318 ± 0.0007 Å |
| c | 25.454 ± 0.005 Å |
| α | 90° |
| β | 101.002 ± 0.004° |
| γ | 90° |
| Cell volume | 1480.9 ± 0.5 Å3 |
| Cell temperature | 220 ± 2 K |
| Ambient diffraction temperature | 220 ± 2 K |
| Number of distinct elements | 2 |
| 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 | 0.0893 |
| Residual factor for significantly intense reflections | 0.055 |
| Weighted residual factors for significantly intense reflections | 0.1279 |
| Weighted residual factors for all reflections included in the refinement | 0.1426 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.972 |
| Diffraction radiation wavelength | 0.688 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1507457.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. |
1507457.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507457.cif |
| 53980 | 2012-04-20 | cif/ Adding structures of 1507457, 1507458, 1507459 via cif-deposit CGI script. |
1507457.cif |
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Users of the data should acknowledge the original authors of the
structural data.