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Information card for entry 2230433
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| Coordinates | 2230433.cif |
|---|---|
| Structure factors | 2230433.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | 4-(2-Cyanoethylsulfanyl)-5'-(pyridin-4-yl)tetrathiafulvalene |
|---|---|
| Chemical name | 3-({2-[4-(pyridin-4-yl)-2<i>H</i>-1,3-dithiol-2-ylidene]-2<i>H</i>-1,3-dithiol- 4-yl}sulfanyl)propanenitrile |
| Formula | C14 H10 N2 S5 |
| Calculated formula | C14 H10 N2 S5 |
| SMILES | S1C(=CSC1=C1SC(=CS1)SCCC#N)c1ccncc1 |
| Title of publication | 4-(2-Cyanoethylsulfanyl)-5'-(pyridin-4-yl)tetrathiafulvalene |
| Authors of publication | Li, Haiyun; Wang, Guannan; Xiao, Xunwen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | o1467 |
| a | 14.6231 ± 0.0018 Å |
| b | 10.7197 ± 0.0012 Å |
| c | 9.9211 ± 0.0012 Å |
| α | 90° |
| β | 94.775 ± 0.004° |
| γ | 90° |
| Cell volume | 1549.8 ± 0.3 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0853 |
| Residual factor for significantly intense reflections | 0.0609 |
| Weighted residual factors for significantly intense reflections | 0.1153 |
| Weighted residual factors for all reflections included in the refinement | 0.1259 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2230433.cif 2230433.hkl |
| 181226 | 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 2/23/04. |
2230433.cif 2230433.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. |
2230433.cif 2230433.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230433.cif 2230433.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. | 2230433.cif 2230433.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230433.cif 2230433.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230433.cif 2230433.hkl |
| 22418 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230433 via cif-deposit CGI script. |
2230433.cif |
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Users of the data should acknowledge the original authors of the
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