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Information card for entry 2236043
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| Coordinates | 2236043.cif |
|---|---|
| Structure factors | 2236043.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1,2,3,4,5,6,7,8,13,13,14,14-Dodecachloro-1,4,4a,4b,5,8,8a,12b- octahydro-1,4:5,8-dimethanotriphenylene |
|---|---|
| Formula | C20 H8 Cl12 |
| Calculated formula | C20 H8 Cl12 |
| SMILES | [C@@H]12c3ccccc3[C@@H]3[C@H]([C@@H]1[C@]1(C([C@@]2(C(=C1Cl)Cl)Cl)(Cl)Cl)Cl)[C@]1(C([C@@]3(C(=C1Cl)Cl)Cl)(Cl)Cl)Cl.[C@H]12c3ccccc3[C@H]3[C@@H]([C@H]1[C@@]1(C([C@]2(C(=C1Cl)Cl)Cl)(Cl)Cl)Cl)[C@@]1(C([C@]3(C(=C1Cl)Cl)Cl)(Cl)Cl)Cl |
| Title of publication | 1,2,3,4,5,6,7,8,13,13,14,14-Dodecachloro-1,4,4a,4b,5,8,8a,12b-octahydro-1,4:5,8-dimethanotriphenylene at 90K |
| Authors of publication | Jenkins, Brandon W.; Fronczek, Frank R.; Watkins, Steven F. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2538 |
| a | 9.6434 ± 0.0001 Å |
| b | 15.4287 ± 0.0002 Å |
| c | 16.4161 ± 0.0002 Å |
| α | 92.1948 ± 0.0006° |
| β | 98.2331 ± 0.0007° |
| γ | 91.3097 ± 0.0006° |
| Cell volume | 2414.53 ± 0.05 Å3 |
| Cell temperature | 90 ± 0.5 K |
| Ambient diffraction temperature | 90 ± 0.5 K |
| Cell measurement pressure | 101.3 kPa |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for all reflections included in the refinement | 0.0858 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2236043.cif 2236043.hkl |
| 181282 | 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 2/23/60. |
2236043.cif 2236043.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. |
2236043.cif 2236043.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236043.cif 2236043.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. | 2236043.cif 2236043.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2236043.cif 2236043.hkl |
| 66132 | 2012-09-06 | cif/ Adding structures of 2236043 via cif-deposit CGI script. |
2236043.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.