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Information card for entry 1507411
Preview
| Coordinates | 1507411.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C72 H104 N6 O10 S2 |
|---|---|
| Calculated formula | C72 H104 N6 O10 S2 |
| SMILES | CO.CO.c12c3cc(cc1Cc1cc(cc(Cc4cc(cc(Cc5c(c(C3)cc(c5)C(C)(C)C)OCCOC)c4OCC(=O)NCCCNC(=S)NCc3cccc(CNC(=S)NCCCNC(=O)CO2)c3)C(C)(C)C)c1OCCOC)C(C)(C)C)C(C)(C)C |
| Title of publication | A novel ditopic receptor and reversal of anion binding selectivity in the presence and absence of bound cation. |
| Authors of publication | Tumcharern, Gamolwan; Tuntulani, Thawatchai; Coles, Simon J.; Hursthouse, Michael B.; Kilburn, Jeremy D. |
| Journal of publication | Organic letters |
| Year of publication | 2003 |
| Journal volume | 5 |
| Journal issue | 26 |
| Pages of publication | 4971 - 4974 |
| a | 23.8484 ± 0.0009 Å |
| b | 20.3212 ± 0.0006 Å |
| c | 15.0907 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7313.4 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0864 |
| Residual factor for significantly intense reflections | 0.053 |
| Weighted residual factors for significantly intense reflections | 0.1214 |
| Weighted residual factors for all reflections included in the refinement | 0.1389 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1507411.cif |
| 131991 | 2015-02-18 | cif/1/ (antanas@koala.ibt.lt) Removing extra trailing '�%' repetitions from 38 CIFs in 1/50/. |
1507411.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507411.cif |
| 53901 | 2012-04-20 | cif/ Adding structures of 1507411 via cif-deposit CGI script. |
1507411.cif |
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Users of the data should acknowledge the original authors of the
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