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Information card for entry 4022426
Preview
| Coordinates | 4022426.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C20 H18 F3 N3 O3 S |
|---|---|
| Calculated formula | C20 H18 F3 N3 O3 S |
| SMILES | n1c2cccc1Cc1nc(ccc1)Cc1[nH+]c(ccc1)CC2.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Design and Synthesis of Tridentate Facially Chelating Ligands of the [2.n.1]-(2,6)-Pyridinophane Family |
| Authors of publication | Andrei N. Vedernikov; Maren Pink; Kenneth G. Caulton |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2003 |
| Journal volume | 68 |
| Pages of publication | 4806 - 4814 |
| a | 19.664 ± 0.004 Å |
| b | 13.18 ± 0.003 Å |
| c | 16.273 ± 0.003 Å |
| α | 90° |
| β | 114.44 ± 0.03° |
| γ | 90° |
| Cell volume | 3839.5 ± 1.3 Å3 |
| Cell temperature | 109 ± 2 K |
| Ambient diffraction temperature | 109 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0592 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for significantly intense reflections | 0.1129 |
| Weighted residual factors for all reflections included in the refinement | 0.1244 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4022426.cif |
| 201982 | 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. |
4022426.cif |
| 178403 | 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 4/02/23. |
4022426.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4022426.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4022426.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' ) & |
4022426.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4022426.cif |
| 430 | 2008-07-18 | Adding CIFs from the J-Org-Chem-2002-2003-2007/ deposition. |
4022426.cif |
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Users of the data should acknowledge the original authors of the
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