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Information card for entry 7052144
Preview
| Coordinates | 7052144.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | meso-(5S,12S)-5,7,7,12,14,14-hexamethyl-4,11-diaza-1,8- diazoniacyclotetradecane bis(4-aminobenzoate) hydrate |
|---|---|
| Chemical name | meso-(5S,12S)-5,7,7,12,14,14-hexamethyl-4,11-diaza-1,8-diazoniacyclotetradecane bis(4-aminobenzoate) hydrate |
| Formula | C30 H52 N6 O5 |
| Calculated formula | C30 H52 N6 O5 |
| SMILES | C(=O)(c1ccc(cc1)N)[O-].C1N[C@H](C)CC([NH2+]CCN[C@@H](C)CC([NH2+]C1)(C)C)(C)C.O.C(=O)(c1ccc(cc1)N)[O-] |
| Title of publication | Supramolecular associates of para-aminobenzoic acid with N- and N,O-heterocyclic molecules |
| Authors of publication | Moulton, Brian; Luisi, Brian S.; Fonari, Marina S.; Basok, Stepan S.; Ganin, Eduard V.; Kravtsov, Victor Ch. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2007 |
| Journal volume | 31 |
| Journal issue | 4 |
| Pages of publication | 561 |
| a | 19.0506 ± 0.0013 Å |
| b | 12.12 ± 0.0009 Å |
| c | 14.4397 ± 0.001 Å |
| α | 90° |
| β | 107.72 ± 0.001° |
| γ | 90° |
| Cell volume | 3175.8 ± 0.4 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0619 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.1211 |
| Weighted residual factors for all reflections included in the refinement | 0.1283 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7052144.cif |
| 180075 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/21. |
7052144.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052144.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052144.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' ) & |
7052144.cif |
| 1188 | 2010-06-06 | cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories. |
7052144.cif |
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