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Information card for entry 1507076
Preview
| Coordinates | 1507076.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Double-bent [5]phenylene |
|---|---|
| Formula | C30 H14 |
| Calculated formula | C30 H14 |
| SMILES | c1c2c3ccc4c5ccccc5c4c3c2cc2c3ccc4c5ccccc5c4c3c12 |
| Title of publication | Syntheses of syn and anti doublebent [5]phenylene. |
| Authors of publication | Bong, Dennis T.-Y.; Chan, Eugene W. L.; Diercks, Rainer; Dosa, Peter I.; Haley, Michael M.; Matzger, Adam J.; Miljanić, Ognjen S; Vollhardt, K Peter C; Bond, Andrew D.; Teat, Simon J.; Stanger, Amnon |
| Journal of publication | Organic letters |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 13 |
| Pages of publication | 2249 - 2252 |
| a | 28.606 ± 0.011 Å |
| b | 5.033 ± 0.002 Å |
| c | 13.201 ± 0.005 Å |
| α | 90° |
| β | 111.107 ± 0.006° |
| γ | 90° |
| Cell volume | 1773.1 ± 1.2 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0835 |
| Residual factor for significantly intense reflections | 0.0567 |
| Weighted residual factors for significantly intense reflections | 0.1319 |
| Weighted residual factors for all reflections included in the refinement | 0.146 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.69 Å |
| Diffraction radiation type | synchrotron |
| 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. |
1507076.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. |
1507076.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507076.cif |
| 51656 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1507076 via cif-deposit CGI script. |
1507076.cif |
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Users of the data should acknowledge the original authors of the
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