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Information card for entry 2233055
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| Coordinates | 2233055.cif |
|---|---|
| Structure factors | 2233055.hkl |
| Original IUCr paper | HTML |
| Common name | 5,8-Dibromo-15-cyano-2,11-dithia[3.3]paracyclophane |
|---|---|
| Chemical name | 13,15-dibromo-3,10-dithiatricyclo[10.2.2.2^5,8^]octadeca- 1(14),5,7,12,15,17-hexaene-6-carbonitrile |
| Formula | C17 H13 Br2 N S2 |
| Calculated formula | C17 H13 Br2 N S2 |
| SMILES | N#Cc1cc2CSCc3cc(c(CSCc1cc2)cc3Br)Br |
| Title of publication | 5,8-Dibromo-15-cyano-2,11-dithia[3.3]paracyclophane |
| Authors of publication | Zhang, Hua; Liu, Wenju |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3413 |
| a | 6.9433 ± 0.0011 Å |
| b | 9.0591 ± 0.0014 Å |
| c | 13.888 ± 0.002 Å |
| α | 79.825 ± 0.002° |
| β | 85.047 ± 0.003° |
| γ | 76.275 ± 0.002° |
| Cell volume | 834.4 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0729 |
| Residual factor for significantly intense reflections | 0.0592 |
| Weighted residual factors for significantly intense reflections | 0.1455 |
| Weighted residual factors for all reflections included in the refinement | 0.1523 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.986 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181252 (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 2/23/30. |
2233055.cif 2233055.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. |
2233055.cif 2233055.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233055.cif 2233055.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. | 2233055.cif 2233055.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2233055.cif 2233055.hkl |
| 31950 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2233055 via cif-deposit CGI script. |
2233055.cif |
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Users of the data should acknowledge the original authors of the
structural data.