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Information card for entry 7111198
Preview
| Coordinates | 7111198.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H22 N6 |
|---|---|
| Calculated formula | C26 H22 N6 |
| SMILES | [nH]1c(ccc1Cc1[nH]ccc1)c1nc2ccccc2nc1c1[nH]c(cc1)Cc1[nH]ccc1 |
| Title of publication | Quinoxaline-oligopyrroles: Improved pyrrole-based anion receptorsElectronic supplementary information (ESI) available: synthetic details of 3 and 4, titration studies for anion binding of 3 and 4, and crystallographic details for 3. See http://www.rsc.org/suppdata/cc/b1/b111708d/ |
| Authors of publication | Sessler, Jonathan L.; Maeda, Hiromitsu; Mizuno, Toshihisa; Lynch, Vincent M.; Furuta, Hiroyuki |
| Journal of publication | Chemical Communications |
| Year of publication | 2002 |
| Journal issue | 8 |
| Pages of publication | 862 |
| a | 22.2659 ± 0.0012 Å |
| b | 5.3668 ± 0.0002 Å |
| c | 17.3911 ± 0.0007 Å |
| α | 90° |
| β | 96.131 ± 0.002° |
| γ | 90° |
| Cell volume | 2066.29 ± 0.16 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.2683 |
| Residual factor for significantly intense reflections | 0.1026 |
| Weighted residual factors for significantly intense reflections | 0.1502 |
| Weighted residual factors for all reflections included in the refinement | 0.2135 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.185 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180225 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/11. |
7111198.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. |
7111198.cif |
| 96342 | 2014-01-29 | cif/ Adding structures of 7111198 via cif-deposit CGI script. |
7111198.cif |
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Users of the data should acknowledge the original authors of the
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