| Chemical name |
5,31-Diaza-2,8,15,18,21,28,34,41,44,47-decaoxaheptacyclo[46.4.0.0^4,32^.0^6,30^.0^9,14^.0^22,27^.0^35,40^]dopentaconta-1(48),4,6(30),9(14),10,12,22(27),23,25,31,35(40),36,38,49,51-pentadecaene monohydrate |
| Formula |
C40 H42 N2 O11 |
| Calculated formula |
C40 H42 N2 O11 |
| SMILES |
O1CCOCCOc2ccccc2OCc2nc3c(nc2COc2c1cccc2)COc1c(OCCOCCOc2c(OC3)cccc2)cccc1.O |
| Title of publication |
5,31-Diaza-2,8,15,18,21,28,34,41,44,47-decaoxaheptacyclo[46.4.0.0^4,32^.0^6,30^.0^9,14^.0^22,27^.0^35,40^]dopentaconta-1(48),4,6(30),9(14),10,12,22(27),23,25,31,35(40),36,38,49,51-pentadecaene monohydrate |
| Authors of publication |
Kim, Jong Sik; Lee, Jai Young; Lee, So Yeon; Lee, Tae Yeon; Sim, Wonbo |
| Journal of publication |
IUCrData |
| Year of publication |
2016 |
| Journal volume |
1 |
| Journal issue |
10 |
| Pages of publication |
x161698 |
| a |
14.3387 ± 0.0016 Å |
| b |
25.331 ± 0.003 Å |
| c |
9.8536 ± 0.0012 Å |
| α |
90° |
| β |
90° |
| γ |
90° |
| Cell volume |
3579 ± 0.7 Å3 |
| Cell temperature |
173 ± 2 K |
| Ambient diffraction temperature |
173 ± 2 K |
| Number of distinct elements |
4 |
| Space group number |
33 |
| Hermann-Mauguin space group symbol |
P n a 21 |
| Hall space group symbol |
P 2c -2n |
| Residual factor for all reflections |
0.1199 |
| Residual factor for significantly intense reflections |
0.0473 |
| Weighted residual factors for significantly intense reflections |
0.0756 |
| Weighted residual factors for all reflections included in the refinement |
0.1055 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.004 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
Yes |
| Has Fobs |
Yes |
