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Information card for entry 4023188
Preview
| Coordinates | 4023188.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C102 H114 N6 |
|---|---|
| Calculated formula | C102 H114 N6 |
| Title of publication | Synthesis, Structure, and Conformation of Aza[1~n~]metacyclophanes |
| Authors of publication | Matthew Vale; Maren Pink; Suchada Rajca; Andrzej Rajca |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2008 |
| Journal volume | 73 |
| Pages of publication | 27 - 35 |
| a | 10.5896 ± 0.0004 Å |
| b | 13.7649 ± 0.0005 Å |
| c | 16.4623 ± 0.0009 Å |
| α | 65.295 ± 0.001° |
| β | 88.796 ± 0.001° |
| γ | 74.881 ± 0.001° |
| Cell volume | 2093.91 ± 0.16 Å3 |
| Cell temperature | 128 ± 2 K |
| Ambient diffraction temperature | 128 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0705 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.0932 |
| Weighted residual factors for all reflections included in the refinement | 0.1063 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
4023188.cif |
| 178410 | 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 4/02/31. |
4023188.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4023188.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4023188.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' ) & |
4023188.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. |
4023188.cif |
| 762 | 2009-06-20 | cif/4/: Adding CIFs from the J-Org-Chem-2008 deposition. |
4023188.cif |
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Users of the data should acknowledge the original authors of the
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