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Information card for entry 4025320
Preview
| Coordinates | 4025320.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C29 H23 F6 N5 O8 S2 |
|---|---|
| Calculated formula | C29 H23 F6 N5 O8 S2 |
| SMILES | n1c(cccc1C(=O)Nc1c[n+](c2ccccc2c1)C)C(=O)Nc1c[n+](c2ccccc2c1)C.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-] |
| Title of publication | Recognition of Anions and Neutral Guests by Dicationic Pyridine-2,6-dicarboxamide Receptors |
| Authors of publication | Alejandro Dorazco-González; Herbert Höpfl; Felipe Medrano; Anatoly K. Yatsimirsky |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2010 |
| Journal volume | 75 |
| Pages of publication | 2259 - 2273 |
| a | 11.4049 ± 0.0018 Å |
| b | 11.4366 ± 0.0018 Å |
| c | 12.666 ± 0.002 Å |
| α | 82.769 ± 0.003° |
| β | 79.205 ± 0.003° |
| γ | 68.923 ± 0.002° |
| Cell volume | 1511.2 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0817 |
| Residual factor for significantly intense reflections | 0.062 |
| Weighted residual factors for significantly intense reflections | 0.13 |
| Weighted residual factors for all reflections included in the refinement | 0.1385 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4025320.cif |
| 178432 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/53. |
4025320.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4025320.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4025320.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
4025320.cif |
| 11110 | 2011-02-14 | ../uploads/cif-deposit/cod/cif Adding structures of 4025320 via cif-deposit CGI script. |
4025320.cif |
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Users of the data should acknowledge the original authors of the
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