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Information card for entry 1517092
Preview
| Coordinates | 1517092.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H44 N6 S6 Si |
|---|---|
| Calculated formula | C42 H44 N6 S6 Si |
| SMILES | c1ccc(c2c3c(c(cn2)c2cc4c(c5c(cc(c6cnc(c7c6nsn7)c6cccs6)s5)[Si]4(C[C@H](CCCC)CC)C[C@H](CCCC)CC)s2)nsn3)s1.c1ccc(c2c3c(c(cn2)c2cc4c(c5c(cc(c6cnc(c7c6nsn7)c6cccs6)s5)[Si]4(C[C@@H](CCCC)CC)C[C@@H](CCCC)CC)s2)nsn3)s1 |
| Title of publication | A Combined Experimental and Theoretical Study of Conformational Preferences of Molecular Semiconductors |
| Authors of publication | Coughlin, Jessica E.; Zhugayevych, Andriy; Bakus, Ronald C.; van der Poll, Thomas S.; Welch, Gregory C.; Teat, Simon J.; Bazan, Guillermo C.; Tretiak, Sergei |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2014 |
| Journal volume | 118 |
| Journal issue | 29 |
| Pages of publication | 15610 |
| a | 18.817 ± 0.004 Å |
| b | 7.9805 ± 0.0017 Å |
| c | 28.301 ± 0.006 Å |
| α | 90° |
| β | 107.018 ± 0.003° |
| γ | 90° |
| Cell volume | 4063.8 ± 1.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.137 |
| Residual factor for significantly intense reflections | 0.0841 |
| Weighted residual factors for significantly intense reflections | 0.1942 |
| Weighted residual factors for all reflections included in the refinement | 0.2111 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.664 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1517092.cif |
| 134573 | 2015-04-01 | cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values. |
1517092.cif |
| 121326 | 2014-08-05 | cif/ Updating files of 1517090, 1517091, 1517092, 1517093, 1517094, 1517095 Original log message: Adding full bibliography for 1517090--1517095.cif. |
1517092.cif |
| 120101 | 2014-07-12 | cif/ Adding structures of 1517092 via cif-deposit CGI script. |
1517092.cif |
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Users of the data should acknowledge the original authors of the
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