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Information card for entry 2233006
Preview
| Coordinates | 2233006.cif |
|---|---|
| Structure factors | 2233006.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1,2,3,4-Tetrahydro-1,4-methanoanthracene-6,7-dicarbonitrile |
|---|---|
| Formula | C17 H12 N2 |
| Calculated formula | C17 H12 N2 |
| SMILES | N#Cc1cc2cc3c(cc2cc1C#N)[C@@H]1CC[C@H]3C1 |
| Title of publication | <i>rac</i>-1,2,3,4-Tetrahydro-1,4-methanoanthracene-6,7-dicarbonitrile |
| Authors of publication | Chen, Kew-Yu; Chang, Ming-Jen; Fang, Tzu-Chien; Luo, Ming-Hui; Tsai, Hsing-Yang |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3312 |
| a | 6.1019 ± 0.0004 Å |
| b | 10.7078 ± 0.0006 Å |
| c | 11.3928 ± 0.0007 Å |
| α | 65.173 ± 0.005° |
| β | 84.768 ± 0.005° |
| γ | 73.9 ± 0.005° |
| Cell volume | 648.82 ± 0.08 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| 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 all reflections | 0.077 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for significantly intense reflections | 0.0943 |
| Weighted residual factors for all reflections included in the refinement | 0.1024 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| 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. |
2233006.cif 2233006.hkl |
| 181252 | 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 2/23/30. |
2233006.cif 2233006.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. |
2233006.cif 2233006.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233006.cif 2233006.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. | 2233006.cif 2233006.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2233006.cif 2233006.hkl |
| 31899 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2233006 via cif-deposit CGI script. |
2233006.cif |
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Users of the data should acknowledge the original authors of the
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