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Information card for entry 2206729
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| Coordinates | 2206729.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1,5-Bis(2-thienyloxy)-3-oxapentane |
|---|---|
| Formula | C12 H14 O3 S2 |
| Calculated formula | C12 H14 O3 S2 |
| SMILES | s1cc(OCCOCCOc2cscc2)cc1 |
| Title of publication | 1,5-Bis(3-thienyloxy)-3-oxapentane: a thiophene-based precursor for thiophene-based azacryptand Mannich bases |
| Authors of publication | Gaël Labat; Joan Halfpenny |
| Journal of publication | Acta Crystallographica, Section E |
| Year of publication | 2005 |
| Journal volume | 61 |
| Journal issue | 9 |
| Pages of publication | o2813 - o22814 |
| a | 5.2998 ± 0.0004 Å |
| b | 19.4005 ± 0.0018 Å |
| c | 12.7277 ± 0.0009 Å |
| α | 90° |
| β | 100.96 ± 0.008° |
| γ | 90° |
| Cell volume | 1284.78 ± 0.18 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0641 |
| Residual factor for significantly intense reflections | 0.0331 |
| Weighted residual factors for significantly intense reflections | 0.0664 |
| Weighted residual factors for all reflections included in the refinement | 0.0721 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.851 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201973 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/20 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2206729.cif |
| 176774 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/20. |
2206729.cif |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2206729.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2206729.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
2206729.cif |
| 853 | 2009-11-16 | cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion. |
2206729.cif |
| 326 | 2008-04-03 | Adding all Acta Cryst. B, C, and E missing retrospective CIF files up to 2008 February, generated from the files that were automatically downloaded from the IUCr site. |
2206729.cif |
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Users of the data should acknowledge the original authors of the
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