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Information card for entry 4511688
Preview
| Coordinates | 4511688.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | C-methylpyrogallol[4]arene with xanthone |
|---|---|
| Formula | C54 H64 O17 |
| Calculated formula | C54 H64 O17 |
| SMILES | Oc1c(O)c(O)c2cc1C(c1c(O)c(O)c(O)c(c1)C(c1cc(C(c3cc(C2C)c(O)c(O)c3O)C)c(O)c(O)c1O)C)C.O1c2c(C(=O)c3ccccc13)cccc2.OC(C)C.OC(C)C.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 | 14.121 ± 0.006 Å |
| b | 12.638 ± 0.005 Å |
| c | 27.712 ± 0.012 Å |
| α | 90° |
| β | 95.022 ± 0.005° |
| γ | 90° |
| Cell volume | 4927 ± 4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.121 |
| Residual factor for significantly intense reflections | 0.0861 |
| Weighted residual factors for significantly intense reflections | 0.2357 |
| Weighted residual factors for all reflections included in the refinement | 0.2556 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4511688.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. |
4511688.cif |
| 120786 | 2014-07-26 | cif/ Adding structures of 4511688, 4511689, 4511690, 4511691, 4511692, 4511693, 4511694, 4511695 via cif-deposit CGI script. |
4511688.cif |
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Users of the data should acknowledge the original authors of the
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