Information card for entry 7052145
| Common name |
4,10-diaza-1,7-diazoniacyclododecane bis(4-aminobenzoate) dihydrate |
| Chemical name |
4,10-diaza-1,7-diazoniacyclododecane bis(4-aminobenzoate) dihydrate |
| Formula |
C22 H38 N6 O6 |
| Calculated formula |
C22 H38 N6 O6 |
| SMILES |
O=C([O-])c1ccc(N)cc1.O=C([O-])c1ccc(N)cc1.N1CC[NH2+]CCNCC[NH2+]CC1.O.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 |
9.6004 ± 0.0019 Å |
| b |
11.35 ± 0.002 Å |
| c |
12.088 ± 0.002 Å |
| α |
90° |
| β |
111.91 ± 0.03° |
| γ |
90° |
| Cell volume |
1222 ± 0.5 Å3 |
| Cell temperature |
90 ± 2 K |
| Ambient diffraction temperature |
90 ± 2 K |
| Number of distinct elements |
4 |
| Space group number |
4 |
| Hermann-Mauguin space group symbol |
P 1 21 1 |
| Hall space group symbol |
P 2yb |
| Residual factor for all reflections |
0.04 |
| Residual factor for significantly intense reflections |
0.0366 |
| Weighted residual factors for significantly intense reflections |
0.0881 |
| Weighted residual factors for all reflections included in the refinement |
0.0906 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.009 |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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https://www.crystallography.net/7052145.html
