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Information card for entry 4104435
Preview
| Coordinates | 4104435.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C67 H59 F3 I N O12 P4 |
|---|---|
| Calculated formula | C67 H59 F3 I N O12 P4 |
| SMILES | P1(=O)(Oc2c3cc4c(OP(=O)(Oc5c(cc6C(c7cc8C(c9cc(C3CC)c(O1)cc9OP(=O)(Oc8cc7OP(=O)(Oc6c5)c1ccccc1)c1ccccc1)CC)CC)C4CC)c1ccccc1)c2)c1ccccc1.c1cc(cc[n+]1C)C(F)(F)F.[I-] |
| Title of publication | Molecular Recognition on a Cavitand-Functionalized Silicon Surface |
| Authors of publication | Elisa Biavardi; Maria Favazza; Alessandro Motta; Ignazio L. Fragalà; Chiara Massera; Luca Prodi; Marco Montalti; Monica Melegari; Guglielmo G. Condorelli; Enrico Dalcanale |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 7447 - 7455 |
| a | 13.653 ± 0.004 Å |
| b | 14.23 ± 0.004 Å |
| c | 17.518 ± 0.005 Å |
| α | 77.44 ± 0.004° |
| β | 86.604 ± 0.004° |
| γ | 89.381 ± 0.004° |
| Cell volume | 3316.1 ± 1.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0631 |
| Residual factor for significantly intense reflections | 0.0468 |
| Weighted residual factors for significantly intense reflections | 0.1403 |
| Weighted residual factors for all reflections included in the refinement | 0.142 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178790 (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 4/10/44. |
4104435.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104435.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104435.cif |
| 29459 | 2011-11-03 | ../uploads/cif-deposit/cod/cif Adding structures of 4104435 via cif-deposit CGI script. |
4104435.cif |
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Users of the data should acknowledge the original authors of the
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