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Information card for entry 7037991
Preview
| Coordinates | 7037991.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Bis Ninhydrin Resorcinol "chair" configuration |
|---|---|
| Chemical name | (4S,12S,18S,26S)-4,12,18,26-Tetrahydroxy-13.17-dioxaheptacyclo[14.10.0.03,14.04,12.06,11.018,26.019,24] hexacosa-1,3(14),6,8,10,15,19,21,23-nonaene-5,25-dione |
| Formula | C26 H20 O9 |
| Calculated formula | C26 H20 O9 |
| SMILES | c1c2c(cc3c1O[C@]1(c4ccccc4C(=O)[C@@]31O)O)[C@]1([C@](c3ccccc3C1=O)(O2)O)O.OCC.c1c2c(cc3c1O[C@@]1(c4ccccc4C(=O)[C@]31O)O)[C@@]1([C@@](c3ccccc3C1=O)(O2)O)O.OCC |
| Title of publication | Selective recognition of fluoride salts by vasarenes: a key role of a self-assembled in situ dimeric entity via an exceptionally short [O-H-O](-) H-bond. |
| Authors of publication | Bengiat, R.; Gil, M.; Klein, A.; Bogoslavsky, B.; Cohen, S.; Dubnikova, F.; Yardeni, G.; Zilbermann, I.; Almog, J. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2016 |
| Journal volume | 45 |
| Journal issue | 21 |
| Pages of publication | 8734 - 8739 |
| a | 10.811 ± 0.001 Å |
| b | 7.864 ± 0.0008 Å |
| c | 26.025 ± 0.003 Å |
| α | 90° |
| β | 99.56 ± 0.002° |
| γ | 90° |
| Cell volume | 2181.9 ± 0.4 Å3 |
| Cell temperature | 173 ± 1 K |
| Ambient diffraction temperature | 173 ± 1 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1077 |
| Residual factor for significantly intense reflections | 0.0977 |
| Weighted residual factors for significantly intense reflections | 0.1792 |
| Weighted residual factors for all reflections included in the refinement | 0.1835 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.31 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 185445 (current) | 2016-08-07 | cif/ Updating files of 7037990, 7037991, 7037992, 7037993, 7037994, 7037995 Original log message: Adding full bibliography for 7037990--7037995.cif. |
7037991.cif |
| 174485 | 2016-01-15 | cif/ Adding structures of 7037990, 7037991, 7037992, 7037993, 7037994, 7037995 via cif-deposit CGI script. |
7037991.cif |
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Users of the data should acknowledge the original authors of the
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