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Information card for entry 2238227
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| Coordinates | 2238227.cif |
|---|---|
| Structure factors | 2238227.hkl |
| Original IUCr paper | HTML |
| Common name | 4-Formyltetrathiafulvalene |
|---|---|
| Chemical name | 2-(1,3-Dithiol-2-ylidene)-1,3-dithiole-4-carbaldehyde |
| Formula | C7 H4 O S4 |
| Calculated formula | C7 H4 O S4 |
| SMILES | O=CC1=CSC(=C2SC=CS2)S1 |
| Title of publication | 2-(1,3-Dithiol-2-ylidene)-1,3-dithiole-4-carbaldehyde |
| Authors of publication | Zeller, Matthias; Azov, Vladimir A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1157 |
| a | 3.8466 ± 0.0003 Å |
| b | 7.4052 ± 0.0007 Å |
| c | 30.577 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 870.98 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0245 |
| Residual factor for significantly intense reflections | 0.0237 |
| Weighted residual factors for significantly intense reflections | 0.0565 |
| Weighted residual factors for all reflections included in the refinement | 0.0573 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.127 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181304 (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 2/23/82. |
2238227.cif 2238227.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. |
2238227.cif 2238227.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2238227.cif 2238227.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238227.cif 2238227.hkl |
| 87482 | 2013-08-27 | cif/ Adding structures of 2238227 via cif-deposit CGI script. |
2238227.cif |
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Users of the data should acknowledge the original authors of the
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