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Information card for entry 4111495
Preview
| Coordinates | 4111495.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H22 N4 O2 |
|---|---|
| Calculated formula | C18 H22 N4 O2 |
| SMILES | C(CNC(=O)Nc1ccccc1)CCNC(=O)Nc1ccccc1 |
| Title of publication | Molecular Recognition in a Thermoplastic Elastomer |
| Authors of publication | Rolf A. Koevoets; Ron M. Versteegen; Huub Kooijman; Anthony L. Spek; Rint P. Sijbesma; E. W. Meijer |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2005 |
| Journal volume | 127 |
| Pages of publication | 2999 - 3003 |
| a | 35.975 ± 0.004 Å |
| b | 4.646 ± 0.008 Å |
| c | 9.8781 ± 0.001 Å |
| α | 90° |
| β | 99.846 ± 0.01° |
| γ | 90° |
| Cell volume | 1627 ± 3 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0435 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.1014 |
| Weighted residual factors for all reflections included in the refinement | 0.1067 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| 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 |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4111495.cif |
| 178885 | 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 4/11/14. |
4111495.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4111495.cif |
| 63095 | 2012-07-18 | cif/ Adding structures of 4111495 via cif-deposit CGI script. |
4111495.cif |
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Users of the data should acknowledge the original authors of the
structural data.