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Information card for entry 2230999
Preview
| Coordinates | 2230999.cif |
|---|---|
| Structure factors | 2230999.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2,3-Bis(ethylsulfanyl)-1,4,5,8-tetrathiafulvalene-6,7-dicarbonitrile |
|---|---|
| Formula | C12 H10 N2 S6 |
| Calculated formula | C12 H10 N2 S6 |
| SMILES | C(#N)C1=C(C#N)SC(=C2SC(=C(S2)SCC)SCC)S1 |
| Title of publication | 2,3-Bis(ethylsulfanyl)-1,4,5,8-tetrathiafulvalene-6,7-dicarbonitrile |
| Authors of publication | Hou, Rui-bin; Li, Dong-feng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o2096 |
| a | 7.8357 ± 0.0016 Å |
| b | 8.9777 ± 0.0018 Å |
| c | 12.618 ± 0.003 Å |
| α | 76.48 ± 0.03° |
| β | 77.59 ± 0.03° |
| γ | 73.2 ± 0.03° |
| Cell volume | 815.8 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0375 |
| Residual factor for significantly intense reflections | 0.031 |
| Weighted residual factors for significantly intense reflections | 0.0998 |
| Weighted residual factors for all reflections included in the refinement | 0.1085 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.151 |
| Diffraction radiation wavelength | 0.71073 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. |
2230999.cif 2230999.hkl |
| 181231 | 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 2/23/09. |
2230999.cif 2230999.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. |
2230999.cif 2230999.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230999.cif 2230999.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. | 2230999.cif 2230999.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2230999.cif 2230999.hkl |
| 26889 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2230999 via cif-deposit CGI script. |
2230999.cif |
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Users of the data should acknowledge the original authors of the
structural data.