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Information card for entry 4120053
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| Coordinates | 4120053.cif |
|---|---|
| Structure factors | 4120053.hkl |
| Original paper (by DOI) | HTML |
| Formula | C33.5 H55 N3 O6.5 Si |
|---|---|
| Calculated formula | C33.5 H55 N3 O6.5 Si |
| SMILES | [Si](C)(C)(C)CCOC(=O)c1nc2c(c(OCC(C)C)c1)cccc2NC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C.O.C(C)CCCCC |
| Title of publication | Folding of a Linear Array of α-Amino Acids within a Helical Aromatic Oligoamide Frame |
| Authors of publication | Mayumi Kudo; Victor Maurizot; Brice Kauffmann; Aya Tanatani; Ivan Huc |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 9628 - 9631 |
| a | 15.5861 ± 0.0006 Å |
| b | 19.4893 ± 0.0007 Å |
| c | 24.7864 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7529.2 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1025 |
| Residual factor for significantly intense reflections | 0.0871 |
| Weighted residual factors for significantly intense reflections | 0.1917 |
| Weighted residual factors for all reflections included in the refinement | 0.2018 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.971 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181930 (current) | 2016-04-07 | hkl/4/ (antanas@echidna.ibt.lt) Adding svn headers to multiple entries in subrange 4/12. |
4120053.cif 4120053.hkl |
| 180700 | 2016-04-02 | cod/ (antanas@echidna.ibt.lt) Setting the 'svn:keywords' property for all '*.hkl' files that were previously unaffected by this property. |
4120053.cif 4120053.hkl |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4120053.cif 4120053.hkl |
| 107629 | 2014-03-20 | hkl/4 Insert experimental data from SHELX-13 generated files for JACS-2013 entries. |
4120053.cif 4120053.hkl |
| 104969 | 2014-03-11 | cif/ Adding structures of 4120053 via cif-deposit CGI script. |
4120053.cif |
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Users of the data should acknowledge the original authors of the
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