Information card for entry 2217871
Chemical name |
25,27-bis[(methoxycarbonyl)methoxy]-26,28-dipropoxycalix[4]arene |
Formula |
C40 H44 O8 |
Calculated formula |
C40 H44 O8 |
SMILES |
CCCOc1c2cccc1Cc1cccc(c1OCC(=O)OC)Cc1c(c(Cc3c(c(C2)ccc3)OCC(=O)OC)ccc1)OCCC |
Title of publication |
Partial cone conformer of 25,27-bis[(methoxycarbonyl)methoxy]-26,28-dipropoxycalix[4]arene |
Authors of publication |
Zhang, Guo-Zhi; Zhao, Mei; Zhang, Xiao-Ling; Ma, Jian-Ping; Guo, Dian-Shun |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2008 |
Journal volume |
64 |
Journal issue |
4 |
Pages of publication |
o712 |
a |
9.3007 ± 0.0018 Å |
b |
18.114 ± 0.004 Å |
c |
20.768 ± 0.004 Å |
α |
90° |
β |
101.334 ± 0.003° |
γ |
90° |
Cell volume |
3430.6 ± 1.2 Å3 |
Cell temperature |
298 ± 2 K |
Ambient diffraction temperature |
298 ± 2 K |
Number of distinct elements |
3 |
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 |
0.0744 |
Residual factor for significantly intense reflections |
0.0517 |
Weighted residual factors for significantly intense reflections |
0.1047 |
Weighted residual factors for all reflections included in the refinement |
0.1133 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.041 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
Yes |
Has Fobs |
Yes |
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