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Information card for entry 1502438
Preview
| Coordinates | 1502438.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C80 H94 Cl9 N7 O7 |
|---|---|
| Calculated formula | C80 H94 Cl9 N7 O7 |
| SMILES | ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.O=C1Nc2c(cc(cc2C)C2(CCCCC2)c2cc(c(NC(=O)c3cc(cc(c3)C(=O)Nc3c(cc(cc3C)C3(CCCCC3)c3cc(c(NC(=O)c4cccc1n4)c(c3)C)C)C)C(C)(C)C)c(c2)C)C)C.O=C1N(CC#C)CC(=O)N(CC#C)C1.O(CC)CC |
| Title of publication | CH···O hydrogen bonds in "clicked" diketopiperazine-based amide rotaxanes. |
| Authors of publication | Dzyuba, Egor V.; Kaufmann, Lena; Löw, Nora L; Meyer, Annika K.; Winkler, Henrik D. F.; Rissanen, Kari; Schalley, Christoph A. |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 18 |
| Pages of publication | 4838 - 4841 |
| a | 12.3795 ± 0.0008 Å |
| b | 16.3654 ± 0.001 Å |
| c | 21.5944 ± 0.0014 Å |
| α | 91.21 ± 0.003° |
| β | 94.228 ± 0.003° |
| γ | 112.025 ± 0.003° |
| Cell volume | 4039 ± 0.5 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2584 |
| Residual factor for significantly intense reflections | 0.1375 |
| Weighted residual factors for significantly intense reflections | 0.339 |
| Weighted residual factors for all reflections included in the refinement | 0.3956 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1502438.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502438.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502438.cif |
| 35736 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502438 via cif-deposit CGI script. |
1502438.cif |
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Users of the data should acknowledge the original authors of the
structural data.