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Information card for entry 2232918
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| Coordinates | 2232918.cif |
|---|---|
| Structure factors | 2232918.hkl |
| Original IUCr paper | HTML |
| Chemical name | (5<i>R</i>,10<i>S</i>,15<i>R</i>)-<i>rel</i>-5,10,15-trimethyl-10,15- dihydro-5<i>H</i>-tribenzo[<i>a</i>,<i>f</i>,<i>k</i>]trindene |
|---|---|
| Formula | C30 H24 |
| Calculated formula | C30 H24 |
| SMILES | [C@@H]1(c2ccccc2c2c3[C@@H](c4ccccc4c3c3[C@H](c4ccccc4c3c12)C)C)C.[C@H]1(c2ccccc2c2c3[C@H](c4ccccc4c3c3[C@@H](c4ccccc4c3c12)C)C)C |
| Title of publication | (5<i>RS</i>,10<i>SR</i>,15<i>RS</i>)-Trimethyltruxene |
| Authors of publication | Thomas, Kandace R.; Dhar, Raj K.; Fronczek, Frank R.; Watkins, Steven F. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3494 |
| a | 8.6755 ± 0.0002 Å |
| b | 18.286 ± 0.0004 Å |
| c | 12.8206 ± 0.0003 Å |
| α | 90° |
| β | 96.007 ± 0.001° |
| γ | 90° |
| Cell volume | 2022.69 ± 0.08 Å3 |
| Cell temperature | 90 ± 0.5 K |
| Ambient diffraction temperature | 90 ± 0.5 K |
| Cell measurement pressure | 101.3 kPa |
| Number of distinct elements | 2 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0894 |
| Residual factor for significantly intense reflections | 0.0532 |
| Weighted residual factors for significantly intense reflections | 0.1383 |
| Weighted residual factors for all reflections included in the refinement | 0.1566 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181251 (current) | 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 2/23/29. |
2232918.cif 2232918.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. |
2232918.cif 2232918.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232918.cif 2232918.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. | 2232918.cif 2232918.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232918.cif 2232918.hkl |
| 31802 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232918 via cif-deposit CGI script. |
2232918.cif |
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Users of the data should acknowledge the original authors of the
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