Chemical name |
6,7,9,10,17,18,20,21,28,29,31,32,39,40,42,43-hexadecahydro- 16,44:22,38-di(ethanooxyethano)-5,8,11,19,27,30,33,41-octaoxa- 16,22,38,44-tetraazatetrabenzo[h,q,z,i~1~]cyclohexatriacontine |
Formula |
C48 H64 N4 O10 |
Calculated formula |
C48 H64 N4 O10 |
SMILES |
O1CCOCCOc2c(N3CCOCCN4c5c(OCCOCCOc6c(N(CCOCCN(c7c1cccc7)CCOCC3)CCOCC4)cccc6)cccc5)cccc2 |
Title of publication |
6,7,9,10,17,18,20,21,28,29,31,32,39,40,42,43-Hexadecahydro-16,44:22,38-di(ethanooxyethano)-5,8,11,19,27,30,33,41-octaoxa-16,22,38,44-tetraazatetrabenzo[<i>h</i>,<i>q</i>,<i>z</i>,<i>i</i>~1~]cyclohexatriacontine: a benzoannelated tricyclic cryptand |
Authors of publication |
Smith, Gary L. N.; Rocher, Nathalie M.; Powell, Douglas R.; Taylor, Richard W. |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2007 |
Journal volume |
63 |
Journal issue |
3 |
Pages of publication |
o1253 - o1255 |
a |
8.6689 ± 0.0014 Å |
b |
17.025 ± 0.002 Å |
c |
30.072 ± 0.004 Å |
α |
90° |
β |
96.779 ± 0.005° |
γ |
90° |
Cell volume |
4407.2 ± 1.1 Å3 |
Cell temperature |
120 ± 2 K |
Ambient diffraction temperature |
120 ± 2 K |
Number of distinct elements |
4 |
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 |
0.05 |
Residual factor for significantly intense reflections |
0.043 |
Weighted residual factors for significantly intense reflections |
0.121 |
Weighted residual factors for all reflections included in the refinement |
0.127 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.01 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |