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Information card for entry 1507823
Preview
| Coordinates | 1507823.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C36 H34 S9 |
|---|---|
| Calculated formula | C36 H34 S9 |
| SMILES | s1c(cc2c1sc1sc3sc4sc5sc6sc7sc8sc(cc8c7c6c5c4c3c21)CCCCCCCC)CCCCCCCC |
| Title of publication | Band gap of carbon-sulfur [N]helicenes. |
| Authors of publication | Miyasaka, Makoto; Pink, Maren; Olankitwanit, Arnon; Rajca, Suchada; Rajca, Andrzej |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 12 |
| Pages of publication | 3076 - 3079 |
| a | 11.315 Å |
| b | 18.86 Å |
| c | 20.017 Å |
| α | 118.11° |
| β | 94.13° |
| γ | 90° |
| Cell volume | 3755.2 Å3 |
| Cell temperature | 95 ± 2 K |
| Ambient diffraction temperature | 95 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1463 |
| Residual factor for significantly intense reflections | 0.1158 |
| Weighted residual factors for significantly intense reflections | 0.3485 |
| Weighted residual factors for all reflections included in the refinement | 0.3843 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.43321 Å |
| Diffraction radiation type | synchrotron |
| 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. |
1507823.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. |
1507823.cif |
| 113527 | 2014-05-13 | cif/ Updating files of 1507823 Original log message: Adding full bibliography for 1507823.cif. |
1507823.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507823.cif |
| 62311 | 2012-07-07 | cif/ Adding structures of 1507823 via cif-deposit CGI script. |
1507823.cif |
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Users of the data should acknowledge the original authors of the
structural data.