Information card for entry 2210516
Chemical name |
3,3'-(3,6-dihydroxy-p-phenylene)bis(4,7-dihydroxy-2H-chromen-2-one) dimethylformamide trisolvate |
Formula |
C33 H35 N3 O13 |
Calculated formula |
C33 H35 N3 O13 |
SMILES |
Oc1ccc2c(c1)oc(=O)c(c2O)c1c(O)ccc(c1c1c(=O)oc2c(c1O)ccc(c2)O)O.O=CN(C)C.O=CN(C)C.O=CN(C)C |
Title of publication |
3,3'-(3,6-Dihydroxy-<i>p</i>-phenylene)bis(4,7-dihydroxy-2<i>H</i>-chromen-2-one) dimethylformamide trisolvate |
Authors of publication |
Shen, Qiong; Zeng, Ming-Hua; Ng, Seik Weng |
Journal of publication |
Acta Crystallographica Section E |
Year of publication |
2006 |
Journal volume |
62 |
Journal issue |
10 |
Pages of publication |
o4732 - o4733 |
a |
11.3725 ± 0.0006 Å |
b |
14.052 ± 0.0008 Å |
c |
20.535 ± 0.001 Å |
α |
90° |
β |
97.058 ± 0.001° |
γ |
90° |
Cell volume |
3256.8 ± 0.3 Å3 |
Cell temperature |
123 ± 2 K |
Ambient diffraction temperature |
295 ± 2 K |
Number of distinct elements |
4 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/n 1 |
Hall space group symbol |
-P 2yn |
Residual factor for all reflections |
0.092 |
Residual factor for significantly intense reflections |
0.062 |
Weighted residual factors for significantly intense reflections |
0.147 |
Weighted residual factors for all reflections included in the refinement |
0.164 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.05 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
Yes |
Has Fobs |
Yes |
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