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Information card for entry 7110660
Preview
| Coordinates | 7110660.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H6 S3 |
|---|---|
| Calculated formula | C18 S3 |
| Title of publication | Triphenyleno[1,12-bcd:4,5-b′c′d′:8,9-b″c″d″]trithiophene: the first bowl-shaped heteroaromatic |
| Authors of publication | Imamura, Koichi; Takimiya, Kazuo; Otsubo, Tetsuo; Aso, Yoshio |
| Journal of publication | Chemical Communications |
| Year of publication | 1999 |
| Journal issue | 18 |
| Pages of publication | 1859 |
| a | 26.121 ± 0.007 Å |
| b | 26.121 ± 0.007 Å |
| c | 7.433 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 4392 ± 2 Å3 |
| Cell temperature | 296.2 K |
| Ambient diffraction temperature | 296.2 K |
| Number of distinct elements | 3 |
| Space group number | 184 |
| Hermann-Mauguin space group symbol | P 6 c c |
| Hall space group symbol | P 6 -2c |
| Residual factor for all reflections | 0.2936 |
| Residual factor for significantly intense reflections | 0.0851 |
| Weighted residual factors for all reflections included in the refinement | 0.2502 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7110660.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. |
7110660.cif |
| 134283 | 2015-03-24 | cif/ (antanas@echidna.ibt.lt) Replaced '_reflns_observed_expression', '_atom_type_scat_imag' and '_atom_site_calc_flags' tags with their correct tag counterparts ('_reflns_threshold_expression', '_atom_type_scat_dispersion_imag', '_atom_site_calc_flag'). The following command was used on the CIFs containing the tags: xargs -n1 -I{} sh -c 'cif_correct_tags --r cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst {} | cif_filter -h {} | sponge {}' A total of 124 files were changed. |
7110660.cif |
| 95674 | 2014-01-28 | cif/ Adding structures of 7110660 via cif-deposit CGI script. |
7110660.cif |
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Users of the data should acknowledge the original authors of the
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