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Information card for entry 4115169
Preview
| Coordinates | 4115169.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C62 H90 Cl4 N8 O4 |
|---|---|
| Calculated formula | C62 H90 Cl4 N8 O4 |
| SMILES | c1ccccc1NC(=O)c1[n-]c(c(c1Cl)Cl)C(=O)Nc1cccc(c1)NC(=O)c1[n-]c(c(c1Cl)Cl)C(=O)Nc1ccccc1.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC |
| Title of publication | Anion-Anion Assembly: A New Class of Anionic Supramolecular Polymer Containing 3,4-Dichloro-2,5-diamido-substituted Pyrrole Anion Dimers |
| Authors of publication | Philip A. Gale; Korakot Navakhun; Salvatore Camiolo; Mark E. Light; Michael B. Hursthouse |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2002 |
| Journal volume | 124 |
| Pages of publication | 11228 - 11229 |
| a | 13.3899 ± 0.0003 Å |
| b | 16.3267 ± 0.0003 Å |
| c | 28.0813 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6138.9 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1866 |
| Residual factor for significantly intense reflections | 0.1119 |
| Weighted residual factors for significantly intense reflections | 0.2814 |
| Weighted residual factors for all reflections included in the refinement | 0.3306 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4115169.cif |
| 178922 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/51. |
4115169.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
4115169.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4115169.cif |
| 68598 | 2012-11-07 | cif/ Adding structures of 4115169 via cif-deposit CGI script. |
4115169.cif |
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