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Information card for entry 2225815
Preview
| Coordinates | 2225815.cif |
|---|---|
| Structure factors | 2225815.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 6,7-Bis(methylsulfanyl)-2,3-[(3,6,9-trioxaundecane-1,11- diyl)bis(sulfanediylmethylene)]-1,4,5,8-tetrathiafulvalene |
|---|---|
| Formula | C18 H26 O3 S8 |
| Calculated formula | C18 H26 O3 S8 |
| SMILES | CSC1=C(SC(=C2SC3=C(CSCCOCCOCCOCCSC3)S2)S1)SC |
| Title of publication | 6,7-Bis(methylsulfanyl)-2,3-[(3,6,9-trioxaundecane-1,11-diyl)bis(sulfanediylmethylene)]-1,4,5,8-tetrathiafulvalene |
| Authors of publication | Hou, Rui-Bin; Li, Bao; Yin, Bing-Zhu; Wu, Li-Xin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 5 |
| Pages of publication | o1044 |
| a | 9.715 ± 0.005 Å |
| b | 11.585 ± 0.007 Å |
| c | 12.548 ± 0.005 Å |
| α | 98.37 ± 0.02° |
| β | 112.112 ± 0.018° |
| γ | 103.94 ± 0.02° |
| Cell volume | 1225.2 ± 1.1 Å3 |
| Cell temperature | 290 ± 2 K |
| Ambient diffraction temperature | 290 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0545 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1187 |
| Weighted residual factors for all reflections included in the refinement | 0.1254 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2225815.cif 2225815.hkl |
| 181179 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/58. |
2225815.cif 2225815.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2225815.cif 2225815.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2225815.cif 2225815.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. | 2225815.cif 2225815.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2225815.cif 2225815.hkl |
| 1208 | 2010-06-08 | hkl/2/ Adding Fobs data for the most recent Acta Cryst. deposition. |
2225815.cif 2225815.hkl |
| 1197 | 2010-06-06 | cif/2/ Adding data from the Acta-Cryst-E-2010_05 processing directory. |
2225815.cif |
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Users of the data should acknowledge the original authors of the
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