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Information card for entry 7205081
Preview
| Coordinates | 7205081.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | 2,3,5,6,8,9,11,12-octahydro-thieno(3,4-b)-1,4,7,10,13- pentaoxacyclopentadecyne |
|---|---|
| Chemical name | 2,3,5,6,8,9,11,12-octahydro-thieno[3,4-b]- 1,4,7,10,13-pentaoxacyclopentadecyne |
| Formula | C12 H18 O5 S |
| Calculated formula | C12 H18 O5 S |
| SMILES | s1cc2OCCOCCOCCOCCOc2c1 |
| Title of publication | From chains to ladders in co-crystals with 2,3-thiophene-15-crown-5, 2,3-naphtho-15-crown-5, and bis-(18-crown-6)-stilbene constructed by weak hydrogen bonding |
| Authors of publication | Ganin, Eduard V.; Basok, Stepan S.; Yavolovskii, Arkadii A.; Botoshansky, Mark M.; Fonari, Marina S. |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 2 |
| Pages of publication | 674 |
| a | 16.674 ± 0.003 Å |
| b | 8.545 ± 0.002 Å |
| c | 19.279 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2746.9 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1118 |
| Residual factor for significantly intense reflections | 0.0511 |
| Weighted residual factors for significantly intense reflections | 0.1407 |
| Weighted residual factors for all reflections included in the refinement | 0.158 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7205081.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7205081.cif |
| 180381 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/50. |
7205081.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205081.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205081.cif |
| 14547 | 2011-03-11 | ../uploads/cif-deposit/cod/cif Adding structures of 7205080, 7205081, 7205082, 7205083, 7205084, 7205085 via cif-deposit CGI script. |
7205081.cif |
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Users of the data should acknowledge the original authors of the
structural data.