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Information card for entry 4118225
Preview
| Coordinates | 4118225.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C194.5 H179 Cl6 N34 O36 |
|---|---|
| Calculated formula | C195 H179 Cl6 N34 O36 |
| SMILES | ClC(Cl)Cl.O=C(Nc1c2nc(C(=O)Nc3c4nc(C(=O)Nc5nc(NC(=O)c6nc7nc(NC(=O)c8nc9nc(NC(=O)c%10nc(ccc%10)c%10nnc(cc%10)c%10nc(C(=O)Nc%11nc%12c(c(OCC(C)C)cc(n%12)C(=O)Nc%12nc%13c(c(OCC(C)C)cc(C(=O)Nc%14nc(NC(=O)c%15nc%16c(NC(=O)c%17nc%18c(NC(=O)c%19nc%20c(c(OCC(C)C)c%19)cccc%20NC(=O)[C@@]%19%20OC(=O)[C@@](C%19(C)C)(CC%20)C)cccc%18c(OCC(C)C)c%17)cccc%16c(c%15)OCC(C)C)ccc%14)n%13)cc%12)cc%11)ccc%10)ccc9c(OCC(C)C)c8)ccc7c(OCC(C)C)c6)ccc5)cc(OCC(C)C)c4ccc3)cc(OCC(C)C)c2ccc1)c1nc2c(NC(=O)[C@]34OC(=O)[C@](CC3)(C4(C)C)C)cccc2c(OCC(C)C)c1.O.CCCC.OC.OC.CO.ClC(Cl)Cl.OC.OC.OC.OC |
| Title of publication | Long-Range Effects on the Capture and Release of a Chiral Guest by a Helical Molecular Capsule |
| Authors of publication | Yann Ferrand; Nagula Chandramouli; Amol M. Kendhale; Christophe Aube; Brice Kauffmann; Axelle Grélard; Michel Laguerre; Didier Dubreuil; Ivan Huc |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 11282 - 11288 |
| a | 30.056 ± 0.006 Å |
| b | 37.668 ± 0.008 Å |
| c | 16.799 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 19019 ± 7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0801 |
| Residual factor for significantly intense reflections | 0.0773 |
| Weighted residual factors for significantly intense reflections | 0.2091 |
| Weighted residual factors for all reflections included in the refinement | 0.212 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.876 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4118225.cif |
| 75748 | 2013-03-13 | cif/ Adding structures of 4118225 via cif-deposit CGI script. |
4118225.cif |
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Users of the data should acknowledge the original authors of the
structural data.