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Information card for entry 1504831
Preview
| Coordinates | 1504831.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H31 N3 O5 |
|---|---|
| Calculated formula | C25 H31 N3 O5 |
| SMILES | c1(ccccc1)N(CC(=O)[O-])CC(=O)[O-].c1(ccccc1)[C@H]([NH3+])[C@H](c1ccccc1)[NH3+].OC.c1(ccccc1)N(CC(=O)[O-])CC(=O)[O-].c1(ccccc1)[C@@H]([NH3+])[C@@H](c1ccccc1)[NH3+].OC |
| Title of publication | 2D layered supramolecular host system derived from a 21-helical column, composed of 1,2-diphenylethylenediamine and N-phenyliminodiacetic acid. |
| Authors of publication | Imai, Yoshitane; Murata, Katuzo; Sato, Tomohiro; Kuroda, Reiko; Matsubara, Yoshio |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 17 |
| Pages of publication | 3821 - 3824 |
| a | 10.6304 ± 0.0008 Å |
| b | 10.118 ± 0.0008 Å |
| c | 22.5404 ± 0.0017 Å |
| α | 90° |
| β | 92.48 ± 0.001° |
| γ | 90° |
| Cell volume | 2422.1 ± 0.3 Å3 |
| Cell temperature | 115 ± 2 K |
| Ambient diffraction temperature | 115 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.067 |
| Residual factor for significantly intense reflections | 0.0508 |
| Weighted residual factors for significantly intense reflections | 0.1154 |
| Weighted residual factors for all reflections included in the refinement | 0.1241 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
1504831.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504831.cif |
| 42401 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504831, 1504832, 1504833 via cif-deposit CGI script. |
1504831.cif |
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Users of the data should acknowledge the original authors of the
structural data.