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Information card for entry 4002015
Preview
| Coordinates | 4002015.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H42 N2 O2 S2 |
|---|---|
| Calculated formula | C42 H42 N2 O2 S2 |
| Title of publication | Thiophene Fused Azacoronenes: Regioselective Synthesis, Self-Organization, Charge Transport and Its Incorporation in Conjugated Polymers |
| Authors of publication | He, Bo; Pun, Andrew B.; Klivansky, Liana M.; McGough, Alexandra M.; Ye, Yifan; Zhu, Junfa; Guo, Jinghua; Teat, Simon J.; Liu, Yi |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2014 |
| Journal volume | 26 |
| Journal issue | 13 |
| Pages of publication | 3920 |
| a | 18.917 ± 0.002 Å |
| b | 5.0175 ± 0.0006 Å |
| c | 17.6728 ± 0.0019 Å |
| α | 90° |
| β | 95.137 ± 0.006° |
| γ | 90° |
| Cell volume | 1670.7 ± 0.3 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0673 |
| Residual factor for significantly intense reflections | 0.055 |
| Weighted residual factors for significantly intense reflections | 0.1429 |
| Weighted residual factors for all reflections included in the refinement | 0.1529 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.7749 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198632 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_exptl_absorpt_correction_type' data item 'multi-scan' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 524 files were changed. |
4002015.cif |
| 178377 | 2016-03-21 | cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00. |
4002015.cif |
| 121131 | 2014-08-05 | cif/ Updating files of 4002015 Original log message: Adding full bibliography for 4002015.cif. |
4002015.cif |
| 118050 | 2014-06-26 | cif/ Adding structures of 4002015 via cif-deposit CGI script. |
4002015.cif |
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Users of the data should acknowledge the original authors of the
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