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Information card for entry 1501634
Preview
| Coordinates | 1501634.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C26 H26 N2 O2 S |
|---|---|
| Calculated formula | C26 H26 N2 O2 S |
| SMILES | s1c(ccc1c1oc2c(cc(cc2)C(C)(C)C)n1)c1nc2c(ccc(c2)C(C)(C)C)o1 |
| Title of publication | Photophysical, Electrochemical and Crystallographic Investigations of the Fluorophore 2,5-Bis(5-tert-butyl-benzoxazol-2-yl)thiophene |
| Authors of publication | M. Amine Fourati; Thierry Maris; William G. Skene; C. Géraldine Bazuin; Robert E. Prud'homme |
| Journal of publication | The Journal of Physical Chemistry B |
| Year of publication | 2011 |
| Journal volume | 115 |
| Pages of publication | 12362 - 12369 |
| a | 17.9167 ± 0.0007 Å |
| b | 6.2563 ± 0.0002 Å |
| c | 21.1871 ± 0.0008 Å |
| α | 90° |
| β | 107.512 ± 0.002° |
| γ | 90° |
| Cell volume | 2264.84 ± 0.14 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| 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 | 0.068 |
| Residual factor for significantly intense reflections | 0.0509 |
| Weighted residual factors for significantly intense reflections | 0.1277 |
| Weighted residual factors for all reflections included in the refinement | 0.139 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1501634.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1501634.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1501634.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501634.cif |
| 28699 | 2011-11-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1501634 via cif-deposit CGI script. |
1501634.cif |
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Users of the data should acknowledge the original authors of the
structural data.