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Information card for entry 4118222
Preview
| Coordinates | 4118222.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C167 H157 Cl15 N34 O30 |
|---|---|
| Calculated formula | C167 H157 Cl15 N34 O30 |
| SMILES | ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.O(c1c2c(nc(C(=O)Nc3c4nc(C(=O)Nc5c6nc(C(=O)Nc7nc(NC(=O)c8nc9nc(NC(=O)c%10nc%11nc(NC(=O)c%12nc(c%13nnc(c%14nc(ccc%14)C(=O)Nc%14nc%15c(c(OCC(C)C)cc(n%15)C(=O)Nc%15nc%16nc(cc(OCC(C)C)c%16cc%15)C(=O)Nc%15nc(NC(=O)c%16nc%17c(NC(=O)c%18nc%19c(NC(=O)c%20nc%21c(cccc%21c(OCC(C)C)c%20)N(=O)=O)cccc%19c(OCC(C)C)c%18)cccc%17c(OCC(C)C)c%16)ccc%15)cc%14)cc%13)ccc%12)ccc%11c(OCC(C)C)c%10)ccc9c(OCC(C)C)c8)ccc7)cc(OCC(C)C)c6ccc5)cc(OCC(C)C)c4ccc3)c1)c(N(=O)=O)ccc2)CC(C)C.ClC(Cl)Cl.ClC(Cl)Cl.O.O.O.O |
| 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 | 23.9264 ± 0.0008 Å |
| b | 19.2244 ± 0.0007 Å |
| c | 39.5966 ± 0.0014 Å |
| α | 90° |
| β | 96.328 ± 0.002° |
| γ | 90° |
| Cell volume | 18102.3 ± 1.1 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.2598 |
| Residual factor for significantly intense reflections | 0.1385 |
| Weighted residual factors for significantly intense reflections | 0.3745 |
| Weighted residual factors for all reflections included in the refinement | 0.4317 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.153 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178953 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/82. |
4118222.cif |
| 75745 | 2013-03-13 | cif/ Adding structures of 4118222 via cif-deposit CGI script. |
4118222.cif |
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Users of the data should acknowledge the original authors of the
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