Information card for entry 7018779
| Formula |
C22 H12 N4 O8 |
| Calculated formula |
C22 H12 N4 O8 |
| SMILES |
O=C(O)c1c2oc3nc(oc4c(oc5nc(oc2ccc1)cnc5)c(ccc4)C(=O)O)cnc3 |
| Title of publication |
Carboxylic acid functionalized ortho-linked oxacalix[2]benzene[2]pyrazine: synthesis, structure, hydrogen bond and metal directed self-assembly. |
| Authors of publication |
Kong, Ling-Wei; Ma, Ming-Liang; Wu, Liang-Chun; Zhao, Xiao-Li; Guo, Fang; Jiang, Biao; Wen, Ke |
| Journal of publication |
Dalton transactions (Cambridge, England : 2003) |
| Year of publication |
2012 |
| Journal volume |
41 |
| Journal issue |
18 |
| Pages of publication |
5625 - 5633 |
| a |
10.726 ± 0.0002 Å |
| b |
11.7585 ± 0.0002 Å |
| c |
16.2804 ± 0.0002 Å |
| α |
98.83 ± 0.001° |
| β |
104.445 ± 0.001° |
| γ |
92.666 ± 0.001° |
| Cell volume |
1957.1 ± 0.06 Å3 |
| Cell temperature |
173 ± 2 K |
| Ambient diffraction temperature |
173 ± 2 K |
| Number of distinct elements |
4 |
| Space group number |
2 |
| Hermann-Mauguin space group symbol |
P -1 |
| Hall space group symbol |
-P 1 |
| Residual factor for all reflections |
0.0474 |
| Residual factor for significantly intense reflections |
0.0364 |
| Weighted residual factors for significantly intense reflections |
0.0988 |
| Weighted residual factors for all reflections included in the refinement |
0.1079 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.027 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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https://www.crystallography.net/7018779.html
