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Information card for entry 4109050
Preview
| Coordinates | 4109050.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (BBV)3(HPTS)2.2CH3OH.2H2O |
|---|---|
| Formula | C108 H102 B6 N6 O36 S6 |
| Calculated formula | C108 H102 B6 N6 O36 S6 |
| SMILES | B(c1cc(ccc1)C[n+]1ccc(cc1)c1cc[n+](cc1)Cc1cccc(B(OC)O)c1)(O)O.B(O)(c1cc(ccc1)C[n+]1ccc(cc1)c1cc[n+](Cc2cc(B(O)O)ccc2)cc1)O.O=S(=O)(c1cc(S(=O)(=O)[O-])c2ccc3c(cc(c4ccc1c2c34)O)S(=O)(=O)[O-])[O-].CO.O.B(c1cc(ccc1)C[n+]1ccc(cc1)c1cc[n+](cc1)Cc1cccc(B(OC)O)c1)(O)O.O=S(=O)([O-])c1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(c4ccc1c2c34)O.CO.O |
| Title of publication | Boronic Acid-Based Bipyridinium Salts as Tunable Receptors for Monosaccharides and α-Hydroxycarboxylates |
| Authors of publication | Soya Gamsey; Aaron Miller; Marilyn M. Olmstead; Christine M. Beavers; Lacie C. Hirayama; Sulolit Pradhan; Ritchie A. Wessling; Bakthan Singaram |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 1278 - 1286 |
| a | 9.593 ± 0.0012 Å |
| b | 13.911 ± 0.0017 Å |
| c | 20.342 ± 0.002 Å |
| α | 102.126 ± 0.002° |
| β | 90.323 ± 0.002° |
| γ | 105.605 ± 0.002° |
| Cell volume | 2550.6 ± 0.5 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1565 |
| Residual factor for significantly intense reflections | 0.0629 |
| Weighted residual factors for significantly intense reflections | 0.1394 |
| Weighted residual factors for all reflections included in the refinement | 0.181 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.981 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178836 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/90. |
4109050.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109050.cif |
| 57801 | 2012-05-21 | cif/ Adding structures of 4109050 via cif-deposit CGI script. |
4109050.cif |
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Users of the data should acknowledge the original authors of the
structural data.