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Information card for entry 4511692
Preview
| Coordinates | 4511692.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | C-ethylpyrogallol[4]arene with xanthone |
|---|---|
| Formula | C53 H60 O16 |
| Calculated formula | C53 H60 O16 |
| SMILES | Oc1c(O)c(O)c2C(c3cc(C(c4cc(C(c5c(O)c(O)c(O)c(C(c1c2)CC)c5)CC)c(O)c(O)c4O)CC)c(O)c(O)c3O)CC.O1c2ccccc2C(=O)c2c1cccc2.OC.OC(C)C |
| Title of publication | Endo vs Exo Bowl: Complexation of Xanthone by Pyrogallol[4]arenes |
| Authors of publication | Pfeiffer, Constance R.; Fowler, Drew A.; Atwood, Jerry L. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 8 |
| Pages of publication | 4205 |
| a | 12.7479 ± 0.0003 Å |
| b | 13.0603 ± 0.0003 Å |
| c | 14.191 ± 0.0004 Å |
| α | 98.372 ± 0.001° |
| β | 90.522 ± 0.001° |
| γ | 98.042 ± 0.001° |
| Cell volume | 2313.47 ± 0.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.0426 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.1108 |
| Weighted residual factors for all reflections included in the refinement | 0.1125 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179663 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/16. |
4511692.cif |
| 122818 | 2014-09-06 | cif/ Updating files of 4511688, 4511689, 4511690, 4511691, 4511692, 4511693, 4511694, 4511695 Original log message: Adding full bibliography for 4511688--4511695.cif. |
4511692.cif |
| 120786 | 2014-07-26 | cif/ Adding structures of 4511688, 4511689, 4511690, 4511691, 4511692, 4511693, 4511694, 4511695 via cif-deposit CGI script. |
4511692.cif |
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Users of the data should acknowledge the original authors of the
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