Information card for entry 2006446
Chemical name |
4,12,16,24-Tetrahydroxycalix[4]arene Methanol Solvate (1:2) |
Formula |
C30 H32 O6 |
Calculated formula |
C30 H32 O6 |
SMILES |
Oc1c2Cc3c(O)ccc(Cc4cc(Cc5c(O)ccc(Cc(c2)cc1)c5)c(O)cc4)c3.OC.OC |
Title of publication |
4,12,16,24-Tetrahydroxycalix[4]arene‒Methanol (1/2) |
Authors of publication |
Böhmer, Volker; Ferguson, George; Frings, Michael |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
1997 |
Journal volume |
53 |
Journal issue |
9 |
Pages of publication |
1293 - 1295 |
a |
8.1949 ± 0.0008 Å |
b |
13.754 ± 0.0007 Å |
c |
11.35 ± 0.002 Å |
α |
90.22 ± 0.007° |
β |
93.333 ± 0.009° |
γ |
90.082 ± 0.007° |
Cell volume |
1277.1 ± 0.3 Å3 |
Cell temperature |
294 ± 1 K |
Ambient diffraction temperature |
294 ± 1 K |
Number of distinct elements |
3 |
Space group number |
2 |
Hermann-Mauguin space group symbol |
P -1 |
Hall space group symbol |
-P 1 |
Residual factor for all reflections |
0.1032 |
Residual factor for significantly intense reflections |
0.0465 |
Weighted residual factors for all reflections |
0.1493 |
Weighted residual factors for all reflections included in the refinement |
0.133 |
Goodness-of-fit parameter for all reflections |
0.957 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.19 |
Diffraction radiation wavelength |
0.7107 Å |
Diffraction radiation type |
MolybdenumKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
No |
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