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Information card for entry 7206995
Preview
| Coordinates | 7206995.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C34 H32 O14 S4 |
|---|---|
| Calculated formula | C34 H32 O14 S4 |
| SMILES | c1(c2cccc1Sc1c(c(ccc1)Sc1c(c(ccc1)Sc1c(c(ccc1)S2)OCC(=O)O)OCC(=O)O)OCC(=O)O)OCC(=O)O.C(C)O.O |
| Title of publication | Invariant water inclusion property of 1,3-alternate p-tert-butylthiacalix[4]arene tetra-methyleneoxycarboxylic acid |
| Authors of publication | Li, Yan; Yang, Weiping; Guo, Rong; Chen, Yuanyin; Gong, Shuling |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 4 |
| Pages of publication | 1455 |
| a | 10.3369 ± 0.0008 Å |
| b | 13.2291 ± 0.001 Å |
| c | 13.3387 ± 0.0011 Å |
| α | 85.405 ± 0.001° |
| β | 79.615 ± 0.001° |
| γ | 81.554 ± 0.001° |
| Cell volume | 1772 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0772 |
| Residual factor for significantly intense reflections | 0.0562 |
| Weighted residual factors for significantly intense reflections | 0.133 |
| Weighted residual factors for all reflections included in the refinement | 0.1444 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181910 (current) | 2016-04-06 | cif/7 Fixing Z values and formulae |
7206995.cif |
| 180400 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/69. |
7206995.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206995.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206995.cif |
| 32456 | 2012-02-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7206992, 7206993, 7206994, 7206995, 7206996, 7206997 via cif-deposit CGI script. |
7206995.cif |
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Users of the data should acknowledge the original authors of the
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