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Information card for entry 2238297
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| Coordinates | 2238297.cif |
|---|---|
| Structure factors | 2238297.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 5-Phenyl-3,5-dihydro-<i>o</i>-benzenonaphtho[1,2-<i>c</i>]thiophene |
|---|---|
| Chemical name | 8-Phenyl-16-thiapentacyclo[6.6.5.0^1,18^.0^2,7^.0^9,14^]nonadeca-2,4,6,9,11,13,18-heptaene |
| Formula | C24 H18 S |
| Calculated formula | C24 H18 S |
| SMILES | S1CC2=CC3(c4ccccc4)c4ccccc4C2(c2c3cccc2)C1 |
| Title of publication | 8-Phenyl-16-thiapentacyclo[6.6.5.0^1,18^.0^2,7^.0^9,14^]nonadeca-2,4,6,9,11,13,18-heptaene |
| Authors of publication | Mathew, Eason M.; Sithambaresan, M.; Unnikrishnan, P. A.; Kurup, M. R. Prathapachandra |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1165 |
| a | 18.8842 ± 0.0011 Å |
| b | 9.5339 ± 0.0004 Å |
| c | 19.114 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3441.3 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0649 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for significantly intense reflections | 0.1148 |
| Weighted residual factors for all reflections included in the refinement | 0.138 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| 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. |
2238297.cif 2238297.hkl |
| 181304 | 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 2/23/82. |
2238297.cif 2238297.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. |
2238297.cif 2238297.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2238297.cif 2238297.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238297.cif 2238297.hkl |
| 87563 | 2013-08-27 | cif/ Adding structures of 2238297 via cif-deposit CGI script. |
2238297.cif |
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Users of the data should acknowledge the original authors of the
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