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Information card for entry 1515281
Preview
| Coordinates | 1515281.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H32 S2 |
|---|---|
| Calculated formula | C42 H32 S2 |
| SMILES | Cc1cc(C)c(c(c1)C)c1c2c(c3c1cc1c4sc5c(c4c(c1c3)c1c(C)cc(cc1C)C)cccc5)sc1c2cccc1 |
| Title of publication | Synthesis and Properties of Fully-Conjugated Indacenedithiophenes. |
| Authors of publication | Young, Brian S.; Chase, Daniel T.; Marshall, Jonathan L.; Vonnegut, Chris L.; Zakharov, Lev N.; Haley, Michael M. |
| Journal of publication | Chemical science (Royal Society of Chemistry : 2010) |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 3 |
| Pages of publication | 1008 - 1014 |
| a | 13.689 ± 0.002 Å |
| b | 7.3177 ± 0.0012 Å |
| c | 17.167 ± 0.003 Å |
| α | 90° |
| β | 112.808 ± 0.003° |
| γ | 90° |
| Cell volume | 1585.2 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.073 |
| Residual factor for significantly intense reflections | 0.0483 |
| Weighted residual factors for significantly intense reflections | 0.1135 |
| Weighted residual factors for all reflections included in the refinement | 0.1261 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 1513691 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287519 (current) | 2023-11-10 | cod/ (saulius@tasmanijos-velnias) Marking up COD duplicates based on automatic matching in: Path: outputs/cod-new-duplicates-expanded.tsv Name: cod-new-duplicates-expanded.tsv Working Copy Root Path: /home/saulius/struct/COD-crude-data URL: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Relative URL: ^/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Repository Root: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data Repository UUID: f03e6fd5-de02-4a89-aa47-d94ad8425ebd Revision: 7431 Node Kind: file Schedule: normal Last Changed Author: saulius Last Changed Rev: 7431 Last Changed Date: 2023-11-10 16:55:42 +0200 (Fri, 10 Nov 2023) Text Last Updated: 2023-11-10 16:31:20 +0200 (Fri, 10 Nov 2023) Checksum: 0c965281867bf38581b3e32df20963a23950bd46 |
1515281.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. |
1515281.cif |
| 110984 | 2014-04-20 | cif/ Adding structures of 1515279, 1515280, 1515281, 1515282 via cif-deposit CGI script. |
1515281.cif |
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Users of the data should acknowledge the original authors of the
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