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Information card for entry 2234882
Preview
| Coordinates | 2234882.cif |
|---|---|
| Structure factors | 2234882.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>rac</i>-7,7',9,9'-Tetraphenyl-9a,9a'-bi(7,8,9,9a-tetrahydro-6a<i>H</i>- pentaleno[1,2,3-<i>ij</i>]naphthalen-8-one) |
|---|---|
| Formula | C54 H38 O2 |
| Calculated formula | C54 H38 O2 |
| SMILES | O=C1[C@H]([C@]2([C@@]34[C@@H](C(=O)[C@H]([C@@H]3c3cccc5cccc4c35)c3ccccc3)c3ccccc3)[C@H]([C@@H]1c1ccccc1)c1cccc3cccc2c13)c1ccccc1.O=C1[C@@H]([C@@]2([C@]34[C@H](C(=O)[C@@H]([C@H]3c3cccc5cccc4c35)c3ccccc3)c3ccccc3)[C@@H]([C@H]1c1ccccc1)c1cccc3cccc2c13)c1ccccc1 |
| Title of publication | <i>rac</i>-7,7',9,9'-Tetraphenyl-9a,9a'-bi(7,8,9,9a-tetrahydro-6a<i>H</i>-pentaleno[1,2,3-<i>ij</i>]naphthalen-8-one) |
| Authors of publication | Zhang, Xiangdong; Ye, Junwei; Gong, Weitao; Lin, Yuan; Ning, Guiling |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | o1329 |
| a | 14.325 ± 0.003 Å |
| b | 13.448 ± 0.003 Å |
| c | 19.914 ± 0.004 Å |
| α | 90° |
| β | 101.449 ± 0.005° |
| γ | 90° |
| Cell volume | 3759.9 ± 1.4 Å3 |
| Cell temperature | 275 ± 2 K |
| Ambient diffraction temperature | 275 ± 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 | 0.135 |
| Residual factor for significantly intense reflections | 0.0659 |
| Weighted residual factors for significantly intense reflections | 0.1246 |
| Weighted residual factors for all reflections included in the refinement | 0.1609 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2234882.cif 2234882.hkl |
| 181270 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/48. |
2234882.cif 2234882.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2234882.cif 2234882.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234882.cif 2234882.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2234882.cif 2234882.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234882.cif 2234882.hkl |
| 60388 | 2012-06-14 | cif/ Adding structures of 2234882 via cif-deposit CGI script. |
2234882.cif |
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Users of the data should acknowledge the original authors of the
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