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Information card for entry 2017980
Preview
| Coordinates | 2017980.cif |
|---|---|
| Structure factors | 2017980.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1,4-Phenylenebis(methylene) bis(9<i>H</i>-carbazole-9-carbodithioate) |
|---|---|
| Formula | C34 H24 N2 S4 |
| Calculated formula | C34 H24 N2 S4 |
| SMILES | S=C(n1c2ccccc2c2c1cccc2)SCc1ccc(cc1)CSC(=S)n1c2ccccc2c2c1cccc2 |
| Title of publication | 1,4-Phenylenebis(methylene) bis(9<i>H</i>-carbazole-9-carbodithioate) |
| Authors of publication | Zuluaga, Fabio; Grande, Carlos; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o77 - o79 |
| a | 10.296 ± 0.002 Å |
| b | 10.0793 ± 0.0019 Å |
| c | 13.137 ± 0.002 Å |
| α | 90° |
| β | 96.646 ± 0.014° |
| γ | 90° |
| Cell volume | 1354.2 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0822 |
| Residual factor for significantly intense reflections | 0.0522 |
| Weighted residual factors for significantly intense reflections | 0.0898 |
| Weighted residual factors for all reflections included in the refinement | 0.0988 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.129 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2017980.cif 2017980.hkl |
| 180848 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/79. |
2017980.cif 2017980.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017980.cif 2017980.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017980.cif 2017980.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. | 2017980.cif 2017980.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017980.cif 2017980.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2017980.cif 2017980.hkl |
| 12074 | 2011-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2017980 via cif-deposit CGI script. |
2017980.cif |
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Users of the data should acknowledge the original authors of the
structural data.