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Information card for entry 2231644
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| Coordinates | 2231644.cif |
|---|---|
| Structure factors | 2231644.hkl |
| Original IUCr paper | HTML |
| Common name | 1-Iodotriptycene |
|---|---|
| Chemical name | 9-iodo-9,10-dihydro-9,10[1',2']-benzenoanthracene |
| Formula | C20 H13 I |
| Calculated formula | C20 H13 I |
| SMILES | IC12c3ccccc3C(c3c1cccc3)c1c2cccc1 |
| Title of publication | 1-Iodotriptycene |
| Authors of publication | Betz, Richard; McCleland, Cedric; Scheffer, André |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2368 |
| a | 11.882 ± 0.0004 Å |
| b | 11.882 ± 0.0004 Å |
| c | 17.68 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 2161.68 ± 0.12 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0218 |
| Residual factor for significantly intense reflections | 0.0214 |
| Weighted residual factors for significantly intense reflections | 0.059 |
| Weighted residual factors for all reflections included in the refinement | 0.0593 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.151 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181238 (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 2/23/16. |
2231644.cif 2231644.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. |
2231644.cif 2231644.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231644.cif 2231644.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. | 2231644.cif 2231644.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231644.cif 2231644.hkl |
| 27774 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231644 via cif-deposit CGI script. |
2231644.cif |
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Users of the data should acknowledge the original authors of the
structural data.